Allyl 2-(3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-2,5-dihy dro-1H-pyrrol-1-YL)-4-methyl-1,3-thiazole-5-carboxylate
Basic information
- CAS
618071-78-6- Standard SMILES
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C- InChIKey
ARPYCGVMDUIHJQ-CZIZESTLSA-N- Molecular formula
- C25H20FN3O5S
- Average molar mass
- 493.5 g/mol
- Monoisotopic mass
- 493.11077008
Names & identifiers
- Preferred name
- Allyl 2-(3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-2,5-dihy dro-1H-pyrrol-1-YL)-4-methyl-1,3-thiazole-5-carboxylate
- IUPAC
- prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Names & synonyms
618071-78-6Allyl 2-(3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-2,5-dihy dro-1H-pyrrol-1-YL)-4-methyl-1,3-thiazole-5-carboxylateALLYL 2-[3-(3-FLUORO-4-METHYLBENZOYL)-4-HYDROXY-5-OXO-2-(3-PYRIDINYL)-2,5-DIHY DRO-1H-PYRROL-1-YL]-4-METHYL-1,3-THIAZOLE-5-CARBOXYLATERefChem:554801638-609-4prop-2-en-1-yl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylateZ1213649675
Database identifiers
- CAS
618071-78-6- PubChem CID
- 6286565
- EC Number
- 638-609-4
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 898
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, 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%)
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Compound notes
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