| CAS Number | 470713-29-2 |
| Catalog Number | AG0071MF(AGN-PC-0WB34R) |
| Chemical Name | (5E)-5-[(5-chloro-2-thienyl)methylene]-2-mercapto-1,3-thiazol-4(5H)-one |
| IUPAC Name | (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| InChI | InChI=1S/C8H4ClNOS3/c9-6-2-1-4(13-6)3-5-7(11)10-8(12)14-5/h1-3H,(H,10,11,12)/b5-3+ |
| InChI Key | CSUVQSLUHHQEMY-HWKANZROSA-N |
| MDL Number | MFCD03423532 |
| Molecular Formula | C8H4ClNOS3 |
| Molecular Weight | 261.7715 |
| SMILES | N1C(=O)/C(/SC=1S)=CC1=CC=C(Cl)S1 |
| Synonyms | 470713-29-2,
(5E)-5-[(5-chloro-2-thienyl)methylene]-2-mercapto-1,3-thiazol-4(5H)-one,
AKOS B015840,
ALBB-009183,
ZINC6334994,
ZX-AN008078,
ZX-CM001263,
MFCD03423532,
AKOS000305538,
FCH1319077,
FCH4145995,
AJ-56090,
Y-0644,
I14-28537,
(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2-sulfanyl-1,3-thiazol-4-one,
AKOSB015840,
(E)-5-((5-Chlorothiophen-2-yl)methylene)-2-mercaptothiazol-4(5H)-one,
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| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 260.914g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.756g/mol |
| Monoisotopic Mass | 260.914g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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