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

C23H16ClNO4S2 — CID 2277040

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

2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2277040) has the molecular formula C23H16ClNO4S2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 2277040
• Molecular Formula: C23H16ClNO4S2
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.02
• IUPAC Name: 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C23H16ClNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b20-13-
• InChIKey: NWSIRTZGRAGTPQ-MOSHPQCFSA-N
• XLogP: 5.74
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', '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 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 2277040) is 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Cl.

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

The InChIKey is NWSIRTZGRAGTPQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16ClNO4S2/c24-18-8-6-15(12-17(18)22(27)28)19-9-7-16(29-19)13-20-21(26)25(23(30)31-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b20-13-.

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

2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 469.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2277040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).