(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C31H23ClI2N2O3S — CID 6179967

About (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6179967) has the molecular formula C31H23ClI2N2O3S and a molecular weight of 792.86 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6179967
• Molecular Formula: C31H23ClI2N2O3S
• Molecular Weight: 792.86 g/mol
• Exact Mass: 791.92
• IUPAC Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(I)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C31H23ClI2N2O3S/c1-38-24-13-11-20(12-14-24)18-36-30(37)28(40-31(36)35-23-8-3-2-4-9-23)17-21-15-26(33)29(27(34)16-21)39-19-22-7-5-6-10-25(22)32/h2-17H,18-19H2,1H3/b28-17+,35-31-
• InChIKey: XZTQCZVOIXRSMP-KSFHQUQHSA-N
• XLogP: 8.94
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
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 (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 6179967) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(I)c3)S/C2=N\c2ccccc2)cc1.

What is the InChIKey of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is XZTQCZVOIXRSMP-KSFHQUQHSA-N. The full InChI is InChI=1S/C31H23ClI2N2O3S/c1-38-24-13-11-20(12-14-24)18-36-30(37)28(40-31(36)35-23-8-3-2-4-9-23)17-21-15-26(33)29(27(34)16-21)39-19-22-7-5-6-10-25(22)32/h2-17H,18-19H2,1H3/b28-17+,35-31-.

What are the key properties of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 792.86 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6179967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).