4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

C22H14ClNO5S2 — CID 91799340

About 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 91799340) has the molecular formula C22H14ClNO5S2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 91799340
• Molecular Formula: C22H14ClNO5S2
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.00
• IUPAC Name: 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1O
• InChI: InChI=1S/C22H14ClNO5S2/c23-14-4-1-12(2-5-14)11-24-20(26)19(31-22(24)30)10-15-6-8-18(29-15)13-3-7-16(21(27)28)17(25)9-13/h1-10,25H,11H2,(H,27,28)/b19-10-
• InChIKey: KFVPVTYVDJMFKG-GRSHGNNSSA-N
• XLogP: 5.41
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (CID 91799340) is 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1O.

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

The InChIKey is KFVPVTYVDJMFKG-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H14ClNO5S2/c23-14-4-1-12(2-5-14)11-24-20(26)19(31-22(24)30)10-15-6-8-18(29-15)13-3-7-16(21(27)28)17(25)9-13/h1-10,25H,11H2,(H,27,28)/b19-10-.

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

4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 471.94 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 91799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).