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

C23H17NO4S3 — CID 18773065

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

3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 18773065) has the molecular formula C23H17NO4S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 18773065
• Molecular Formula: C23H17NO4S3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.03
• IUPAC Name: 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CSc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)SC2=S)c1
• InChI: InChI=1S/C23H17NO4S3/c1-13-10-14(22(26)27)6-8-18(13)19-9-7-16(28-19)12-20-21(25)24(23(29)31-20)15-4-3-5-17(11-15)30-2/h3-12H,1-2H3,(H,26,27)/b20-12+
• InChIKey: HZSVFPLDUSNIEZ-UDWIEESQSA-N
• XLogP: 6.08
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 18773065) is 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CSc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)SC2=S)c1.

What is the InChIKey of 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is HZSVFPLDUSNIEZ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H17NO4S3/c1-13-10-14(22(26)27)6-8-18(13)19-9-7-16(28-19)12-20-21(25)24(23(29)31-20)15-4-3-5-17(11-15)30-2/h3-12H,1-2H3,(H,26,27)/b20-12+.

What are the key properties of 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 467.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 18773065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).