5-(2H-Chromen-3-ylmethylene)-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one
Basic information
- CAS
618074-98-9- Standard SMILES
CC(C)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S- InChIKey
IONMPUVVYKVWBV-NVNXTCNLSA-N- Molecular formula
- C17H17NO2S2
- Average molar mass
- 331.5 g/mol
- Monoisotopic mass
- 331.07007113
Names & identifiers
- Preferred name
- 5-(2H-Chromen-3-ylmethylene)-3-isobutyl-2-thioxo-1,3-thiazolidin-4-one
- IUPAC
- (5Z)-5-(2H-chromen-3-ylmethylidene)-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Names & synonyms
5-(2H-CHROMEN-3-YLMETHYLENE)-3-ISOBUTYL-2-THIOXO-1,3-THIAZOLIDIN-4-ONERefChem:529655618074-98-9645-329-6STK813996AKOS002193918(5Z)-5-(2H-chromen-3-ylmethylidene)-3-(2-methylpropyl)-2-thioxo-1,3-thiazolidin-4-one
Database identifiers
- CAS
618074-98-9- PubChem CID
- 6533397
- EC Number
- 645-329-6
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 539
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
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Related reactions
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Compound notes
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