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

C23H17ClN2O4S2 — CID 126178885

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

2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126178885) has the molecular formula C23H17ClN2O4S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126178885
• Molecular Formula: C23H17ClN2O4S2
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.03
• IUPAC Name: 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CSc1cccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)c1
• InChI: InChI=1S/C23H17ClN2O4S2/c1-26-21(27)20(32-23(26)25-14-4-3-5-16(11-14)31-2)12-15-7-9-19(30-15)13-6-8-18(24)17(10-13)22(28)29/h3-12H,1-2H3,(H,28,29)/b20-12+,25-23-
• InChIKey: DLGBERBESZJSIZ-GYOQDEGTSA-N
• XLogP: 6.25
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126178885) is 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CSc1cccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)c1.

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

The InChIKey is DLGBERBESZJSIZ-GYOQDEGTSA-N. The full InChI is InChI=1S/C23H17ClN2O4S2/c1-26-21(27)20(32-23(26)25-14-4-3-5-16(11-14)31-2)12-15-7-9-19(30-15)13-6-8-18(24)17(10-13)22(28)29/h3-12H,1-2H3,(H,28,29)/b20-12+,25-23-.

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

2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 484.99 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[3-methyl-2-(3-methylsulfanylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126178885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).