(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

C27H24ClIN2O3S — CID 135592495

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 135592495) has the molecular formula C27H24ClIN2O3S and a molecular weight of 618.92 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 135592495
• Molecular Formula: C27H24ClIN2O3S
• Molecular Weight: 618.92 g/mol
• Exact Mass: 618.02
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H24ClIN2O3S/c1-16-8-17(2)10-20(9-16)14-30-27-31-26(32)24(35-27)13-19-11-22(29)25(23(12-19)33-3)34-15-18-4-6-21(28)7-5-18/h4-13H,14-15H2,1-3H3,(H,30,31,32)/b24-13-
• InChIKey: QKWDEAFDQPUOTR-CFRMEGHHSA-N
• XLogP: 6.91
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.92
LogP ≤ 5	6.91
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 (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (CID 135592495) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The InChIKey is QKWDEAFDQPUOTR-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H24ClIN2O3S/c1-16-8-17(2)10-20(9-16)14-30-27-31-26(32)24(35-27)13-19-11-22(29)25(23(12-19)33-3)34-15-18-4-6-21(28)7-5-18/h4-13H,14-15H2,1-3H3,(H,30,31,32)/b24-13-.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 618.92 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).