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

C25H21ClN2O6S — CID 42626085

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

2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 42626085) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 42626085
• Molecular Formula: C25H21ClN2O6S
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.08
• IUPAC Name: 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C25H21ClN2O6S/c1-32-12-11-28-23(29)22(35-25(28)27-16-4-6-17(33-2)7-5-16)14-18-8-10-21(34-18)15-3-9-20(26)19(13-15)24(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)/b22-14+,27-25-
• InChIKey: OJAZWPDUKBLLDV-LEMJEDKYSA-N
• XLogP: 5.56
• TPSA: 101.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 42626085) is 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)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-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is OJAZWPDUKBLLDV-LEMJEDKYSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c1-32-12-11-28-23(29)22(35-25(28)27-16-4-6-17(33-2)7-5-16)14-18-8-10-21(34-18)15-3-9-20(26)19(13-15)24(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)/b22-14+,27-25-.

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

2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 512.97 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 42626085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).