3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene)-4-oxo-2-thioxo-
Basic information
- CAS
25962-03-2- Standard SMILES
CCN1C(=CC=C2SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21- InChIKey
NVXMOCINNAPHSD-UHFFFAOYSA-N- Molecular formula
- C16H14N2O3S3
- Average molar mass
- 378.5 g/mol
- Monoisotopic mass
- 378.01665583
Overview
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Names & identifiers
- Preferred name
- 3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene)-4-oxo-2-thioxo-
- IUPAC
- 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
- English name
- 5-[(3-ethylbenzothiazol-2(3H)-ylidene)ethylidene]-4-oxo-2-thioxothiazolidin-3-acetic acid
- Molecular formula
- C16H14N2O3S3
- Molecular weight
- 378.49
Names & synonyms
3-Thiazolidineacetic acid, 5-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-4-oxo-2-thioxo-3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene)-4-oxo-2-thioxo-RefChem:50543025962-03-23-Thiazolidineaceticacid, 5-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-4-oxo-2-thioxo-SCHEMBL2410022SCHEMBL313883592-((E)-5-((Z)-2-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)ethylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid2-[(5E)-5-{2-[(2Z)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]ethylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acidNS00028004[5-[2-(3-ethyl-3h-benzothiazol-2-ylidene)-ethylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
Show more names
Merocyanine MC 25-[(3-ethylbenzothiazol-2(3H)-ylidene)ethylidene]-4-oxo-2-thioxothiazolidin-3-acetic acid5-[2-[3-Ethylbenzothiazole-2(3H)-ylidene]ethylidene]-4-oxo-2-thioxothiazolidine-3-acetic acid
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 632
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 9 Z6I733XFL · 9Z6I733XFL
- EPA Substance Registry System
- 3 · 3-Thiazolidineacetic acid, 5-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-4-oxo-2-thioxo- (25962-03-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Thiazolidineacetic acid, 5-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-4-oxo-2-thioxo-: INACTIVE
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Related reactions
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Compound notes
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