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304861-41-4 | Benzoic acid, 4-[(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-, methyl ester
CAS No: 304861-41-4 Catalog No: AG0030AO MDL No:MFCD04969052
Product Description
Catalog Number:
AG0030AO
Chemical Name:
Benzoic acid, 4-[(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-, methyl ester
CAS Number:
304861-41-4
Molecular Formula:
C12H9NO3S2
Molecular Weight:
279.3348
MDL Number:
MFCD04969052
IUPAC Name:
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
InChI:
InChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
InChI Key:
JGFXKXPPIIPAFJ-RMKNXTFCSA-N
SMILES:
COC(=O)c1ccc(cc1)C=C1SC(=S)NC1=O
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
279.002g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.328g/mol
Monoisotopic Mass:
279.002g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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