ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C25H24ClNO6S — CID 137170511

About ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170511) has the molecular formula C25H24ClNO6S and a molecular weight of 501.99 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170511
• Molecular Formula: C25H24ClNO6S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.10
• IUPAC Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OC)cc2C)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H24ClNO6S/c1-5-32-19-12-15(14(3)11-18(19)31-4)13-20-22(28)21(25(30)33-6-2)24(34-20)27-23(29)16-9-7-8-10-17(16)26/h7-13,28H,5-6H2,1-4H3/b20-13-,27-24-
• InChIKey: AQYWOQFHBAQTFS-CXEDADEWSA-N
• XLogP: 5.76
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170511) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OC)cc2C)S/C1=N\C(=O)c1ccccc1Cl.

What is the InChIKey of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is AQYWOQFHBAQTFS-CXEDADEWSA-N. The full InChI is InChI=1S/C25H24ClNO6S/c1-5-32-19-12-15(14(3)11-18(19)31-4)13-20-22(28)21(25(30)33-6-2)24(34-20)27-23(29)16-9-7-8-10-17(16)26/h7-13,28H,5-6H2,1-4H3/b20-13-,27-24-.

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

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 501.99 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).