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

C21H18ClNO4S2 — CID 2915204

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

2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2915204) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 2915204
• Molecular Formula: C21H18ClNO4S2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.04
• IUPAC Name: 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(C=C3SC(=S)N(C4CCCCC4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C21H18ClNO4S2/c22-16-8-6-12(10-15(16)20(25)26)17-9-7-14(27-17)11-18-19(24)23(21(28)29-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,25,26)
• InChIKey: JIDGMEIDOSXHDA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.83
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-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2915204) is 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C=C3SC(=S)N(C4CCCCC4)C3=O)o2)ccc1Cl.

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

The InChIKey is JIDGMEIDOSXHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c22-16-8-6-12(10-15(16)20(25)26)17-9-7-14(27-17)11-18-19(24)23(21(28)29-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,25,26).

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

2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 447.97 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2915204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).