ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C29H22Cl2INO5S — CID 137022671

About ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022671) has the molecular formula C29H22Cl2INO5S and a molecular weight of 694.37 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137022671
• Molecular Formula: C29H22Cl2INO5S
• Molecular Weight: 694.37 g/mol
• Exact Mass: 692.96
• IUPAC Name: ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H22Cl2INO5S/c1-3-37-29(36)25-26(34)24(39-28(25)33-27(35)18-7-4-16(2)5-8-18)13-17-6-11-23(22(32)12-17)38-15-19-9-10-20(30)14-21(19)31/h4-14,34H,3,15H2,1-2H3/b24-13-,33-28-
• InChIKey: XAEYNHHNKTUGGS-RKDVFZSSSA-N
• XLogP: 8.19
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.37
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022671) is ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)S/C1=N\C(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The InChIKey is XAEYNHHNKTUGGS-RKDVFZSSSA-N. The full InChI is InChI=1S/C29H22Cl2INO5S/c1-3-37-29(36)25-26(34)24(39-28(25)33-27(35)18-7-4-16(2)5-8-18)13-17-6-11-23(22(32)12-17)38-15-19-9-10-20(30)14-21(19)31/h4-14,34H,3,15H2,1-2H3/b24-13-,33-28-.

What are the key properties of ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 694.37 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).