Basic information
- CAS
99661-55-9- Standard SMILES
O=C(O)c1csc(/C=C/c2ccc3c(c2)OCO3)n1- InChIKey
KPFDXMKVGRYASY-DUXPYHPUSA-N- Molecular formula
- C13H9NO4S
- Average molar mass
- 275.28 g/mol
- Monoisotopic mass
- 275.02522894
Names & identifiers
- Preferred name
- Thiazole-4-carboxylic acid, 2-(3,4-(methylenedioxy)styryl)-
- IUPAC
- 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
Names & synonyms
Thiazole-4-carboxylic acid, 2-(3,4-(methylenedioxy)styryl)-99661-55-9RefChem:10998482-(3,4-(Methylenedioxy)styryl)thiazole-4-carboxylic acid4-Thiazolecarboxylic acid, 2-(2-(1,3-benzodioxol-5-yl)ethenyl)-
Database identifiers
- CAS
99661-55-9- PubChem CID
- 6447741
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 376
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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