4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H12N2O5S2 — CID 6206379

About 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 6206379) has the molecular formula C18H12N2O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• PubChem CID: 6206379
• Molecular Formula: C18H12N2O5S2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.02
• IUPAC Name: 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1
• InChI: InChI=1S/C18H12N2O5S2/c21-13-7-5-11(6-8-13)15(22)19-20-16(23)14(27-18(20)26)9-10-1-3-12(4-2-10)17(24)25/h1-9,21H,(H,19,22)(H,24,25)/b14-9-
• InChIKey: GEXBFRXDXDNBBS-ZROIWOOFSA-N
• XLogP: 2.64
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 6206379) is 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

The InChIKey is GEXBFRXDXDNBBS-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H12N2O5S2/c21-13-7-5-11(6-8-13)15(22)19-20-16(23)14(27-18(20)26)9-10-1-3-12(4-2-10)17(24)25/h1-9,21H,(H,19,22)(H,24,25)/b14-9-.

What are the key properties of 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?

4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 400.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6206379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).