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

C21H11ClN2O6S2 — CID 126347990

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

2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126347990) has the molecular formula C21H11ClN2O6S2 and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126347990
• Molecular Formula: C21H11ClN2O6S2
• Molecular Weight: 486.91 g/mol
• Exact Mass: 485.97
• IUPAC Name: 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1Cl
• InChI: InChI=1S/C21H11ClN2O6S2/c22-16-9-11(1-7-15(16)20(26)27)17-8-6-14(30-17)10-18-19(25)23(21(31)32-18)12-2-4-13(5-3-12)24(28)29/h1-10H,(H,26,27)/b18-10+
• InChIKey: CLLKNBLIUAEWRT-VCHYOVAHSA-N
• XLogP: 5.61
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126347990) is 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1Cl.

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

The InChIKey is CLLKNBLIUAEWRT-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H11ClN2O6S2/c22-16-9-11(1-7-15(16)20(26)27)17-8-6-14(30-17)10-18-19(25)23(21(31)32-18)12-2-4-13(5-3-12)24(28)29/h1-10H,(H,26,27)/b18-10+.

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

2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 486.91 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126347990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).