4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C23H16BrClN2O4S — CID 137044130

About 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 137044130) has the molecular formula C23H16BrClN2O4S and a molecular weight of 531.82 g/mol. Its IUPAC name is 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 137044130
• Molecular Formula: C23H16BrClN2O4S
• Molecular Weight: 531.82 g/mol
• Exact Mass: 529.97
• IUPAC Name: 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc(C)c1Br
• InChI: InChI=1S/C23H16BrClN2O4S/c1-11-7-14(8-12(2)20(11)24)26-23-27-21(28)19(32-23)10-15-4-6-18(31-15)13-3-5-16(22(29)30)17(25)9-13/h3-10H,1-2H3,(H,29,30)(H,26,27,28)/b19-10-
• InChIKey: ZKDCGXQVCMUWLO-GRSHGNNSSA-N
• XLogP: 6.57
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The IUPAC name of 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 137044130) is 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The canonical SMILES for 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc(C)c1Br.

What is the InChIKey of 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The InChIKey is ZKDCGXQVCMUWLO-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H16BrClN2O4S/c1-11-7-14(8-12(2)20(11)24)26-23-27-21(28)19(32-23)10-15-4-6-18(31-15)13-3-5-16(22(29)30)17(25)9-13/h3-10H,1-2H3,(H,29,30)(H,26,27,28)/b19-10-.

What are the key properties of 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 531.82 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 137044130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).