ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C28H19Cl4NO5S — CID 137170877

About ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170877) has the molecular formula C28H19Cl4NO5S and a molecular weight of 623.34 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170877
• Molecular Formula: C28H19Cl4NO5S
• Molecular Weight: 623.34 g/mol
• Exact Mass: 620.97
• IUPAC Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H19Cl4NO5S/c1-2-37-28(36)23-24(34)22(39-27(23)33-26(35)18-5-3-4-6-19(18)30)13-16-11-20(31)25(21(32)12-16)38-14-15-7-9-17(29)10-8-15/h3-13,34H,2,14H2,1H3/b22-13-,33-27-
• InChIKey: XDDYQGWCJGBDIQ-BVKRESLZSA-N
• XLogP: 8.58
• 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	623.34
LogP ≤ 5	8.58
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)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170877) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S/C1=N\C(=O)c1ccccc1Cl.

What is the InChIKey of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is XDDYQGWCJGBDIQ-BVKRESLZSA-N. The full InChI is InChI=1S/C28H19Cl4NO5S/c1-2-37-28(36)23-24(34)22(39-27(23)33-26(35)18-5-3-4-6-19(18)30)13-16-11-20(31)25(21(32)12-16)38-14-15-7-9-17(29)10-8-15/h3-13,34H,2,14H2,1H3/b22-13-,33-27-.

What are the key properties of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 623.34 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).