ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C23H22ClNO5S — CID 137120718

About ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120718) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137120718
• Molecular Formula: C23H22ClNO5S
• Molecular Weight: 459.95 g/mol
• Exact Mass: 459.09
• IUPAC Name: ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC)cc2Cl)S/C1=N\c1ccccc1
• InChI: InChI=1S/C23H22ClNO5S/c1-4-29-18-13-16(24)14(11-17(18)28-3)12-19-21(26)20(23(27)30-5-2)22(31-19)25-15-9-7-6-8-10-15/h6-13,26H,4-5H2,1-3H3/b19-12-,25-22-
• InChIKey: XWURTXSNLBJMLQ-TVNBHEQGSA-N
• XLogP: 5.94
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.95
LogP ≤ 5	5.94
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)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120718) is ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC)cc2Cl)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is XWURTXSNLBJMLQ-TVNBHEQGSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-4-29-18-13-16(24)14(11-17(18)28-3)12-19-21(26)20(23(27)30-5-2)22(31-19)25-15-9-7-6-8-10-15/h6-13,26H,4-5H2,1-3H3/b19-12-,25-22-.

What are the key properties of ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 459.95 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).