4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C25H17Cl2IN2O4S — CID 4766311

About 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4766311) has the molecular formula C25H17Cl2IN2O4S and a molecular weight of 639.30 g/mol. Its IUPAC name is 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4766311
• Molecular Formula: C25H17Cl2IN2O4S
• Molecular Weight: 639.30 g/mol
• Exact Mass: 637.93
• IUPAC Name: 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)C(=Cc2cc(Cl)c(OCc3ccc(I)cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H17Cl2IN2O4S/c1-30-23(31)21(35-25(30)29-18-8-4-16(5-9-18)24(32)33)12-15-10-19(26)22(20(27)11-15)34-13-14-2-6-17(28)7-3-14/h2-12H,13H2,1H3,(H,32,33)/b21-12?,29-25+
• InChIKey: FDZUATISSRGEQD-RJNOYGATSA-N
• XLogP: 7.11
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4766311) is 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)C(=Cc2cc(Cl)c(OCc3ccc(I)cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is FDZUATISSRGEQD-RJNOYGATSA-N. The full InChI is InChI=1S/C25H17Cl2IN2O4S/c1-30-23(31)21(35-25(30)29-18-8-4-16(5-9-18)24(32)33)12-15-10-19(26)22(20(27)11-15)34-13-14-2-6-17(28)7-3-14/h2-12H,13H2,1H3,(H,32,33)/b21-12?,29-25+.

What are the key properties of 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 639.30 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4766311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).