2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H10ClNO3S2 — CID 1238533

IUPAC2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C1/SC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H10ClNO3S2/c18-11-5-3-6-12(9-11)19-15(20)14(24-17(19)23)8-10-4-1-2-7-13(10)16(21)22/h1-9H,(H,21,22)/b14-8+
InChIKeyWIOGQBMJQWKHED-RIYZIHGNSA-N
MW375.86 g/mol
LogP4.44
Rot. Bonds3

About 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 1238533) has the molecular formula C17H10ClNO3S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID1238533
Molecular FormulaC17H10ClNO3S2
Molecular Weight375.86 g/mol
Exact Mass374.98
IUPAC Name2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C1/SC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H10ClNO3S2/c18-11-5-3-6-12(9-11)19-15(20)14(24-17(19)23)8-10-4-1-2-7-13(10)16(21)22/h1-9H,(H,21,22)/b14-8+
InChIKeyWIOGQBMJQWKHED-RIYZIHGNSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid with MolForge

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Related Compounds

2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417
2-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19200304
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2408325
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87306590
2-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
3-(3-chlorophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110373
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278038
(5E)-3-(3-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
2-[[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2872971

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 1238533) is 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccccc1/C=C1/SC(=S)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is WIOGQBMJQWKHED-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10ClNO3S2/c18-11-5-3-6-12(9-11)19-15(20)14(24-17(19)23)8-10-4-1-2-7-13(10)16(21)22/h1-9H,(H,21,22)/b14-8+.
What are the key properties of 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 375.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 1238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).