ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C29H22Br2ClNO5S — CID 137121292

About ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137121292) has the molecular formula C29H22Br2ClNO5S and a molecular weight of 691.83 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137121292
• Molecular Formula: C29H22Br2ClNO5S
• Molecular Weight: 691.83 g/mol
• Exact Mass: 688.93
• IUPAC Name: ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H22Br2ClNO5S/c1-3-37-29(36)24-25(34)23(39-28(24)33-27(35)19-8-4-16(2)5-9-19)14-18-12-21(30)26(22(31)13-18)38-15-17-6-10-20(32)11-7-17/h4-14,34H,3,15H2,1-2H3/b23-14-,33-28-
• InChIKey: YIBAFWQENMZFLG-ZJYIVQAASA-N
• XLogP: 8.45
• 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	691.83
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137121292) is ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)S/C1=N\C(=O)c1ccc(C)cc1.

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

The InChIKey is YIBAFWQENMZFLG-ZJYIVQAASA-N. The full InChI is InChI=1S/C29H22Br2ClNO5S/c1-3-37-29(36)24-25(34)23(39-28(24)33-27(35)19-8-4-16(2)5-9-19)14-18-12-21(30)26(22(31)13-18)38-15-17-6-10-20(32)11-7-17/h4-14,34H,3,15H2,1-2H3/b23-14-,33-28-.

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

ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 691.83 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).