(5Z)-3-Benzyl-5-((3-(3-isobutoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)-2-thioxo-1,3-thiazolidin-4-one
Basic information
- CAS
623936-37-8- Standard SMILES
Cc1c(OCC(C)C)cccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O- InChIKey
XMEHFZJJNVTJBL-QRQIAZFYSA-N- Molecular formula
- C31H29N3O2S2
- Average molar mass
- 539.7 g/mol
- Monoisotopic mass
- 539.17011952
Names & identifiers
- Preferred name
- (5Z)-3-Benzyl-5-((3-(3-isobutoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)-2-thioxo-1,3-thiazolidin-4-one
- IUPAC
- (5Z)-3-benzyl-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
- English name
- SALOR-INT L439118-1EA
- Molecular formula
- C31H29N3O2S2
- Molecular weight
- 539.71
Names & synonyms
623936-37-8(5Z)-3-benzyl-5-{[3-(3-isobutoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one(5Z)-3-Benzyl-5-((3-(3-isobutoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)-2-thioxo-1,3-thiazolidin-4-oneRefChem:404583644-489-43-Benzyl-5-((3-(3-isobutoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-oneSTK880870AKOS002196541(5Z)-3-benzyl-5-({3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-2-thioxo-1,3-thiazolidin-4-oneSALOR-INT L439118-1EA(5Z)-3-BENZYL-5-([3-(3-ISOBUTOXY-2-METHYLPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]METHYLENE)-2-THIOXO-1,3-THIAZOLIDIN-4-ONE4-Thiazolidinone, 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-3-(phenylmethyl)-2-thioxo-
Show more names
(5Z)-3-benzyl-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 852
Physicochemical properties
- Boiling point
- 682.1 · 682.1±65.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- -2.7 · -2.70±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H413-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H413-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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