methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

C20H16ClNO5S — CID 135903650

About methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135903650) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
• PubChem CID: 135903650
• Molecular Formula: C20H16ClNO5S
• Molecular Weight: 417.87 g/mol
• Exact Mass: 417.04
• IUPAC Name: methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
• SMILES: COC(=O)C1=C(O)/C(=C\c2ccc(OC)cc2O)S/C1=N\c1cccc(Cl)c1
• InChI: InChI=1S/C20H16ClNO5S/c1-26-14-7-6-11(15(23)10-14)8-16-18(24)17(20(25)27-2)19(28-16)22-13-5-3-4-12(21)9-13/h3-10,23-24H,1-2H3/b16-8+,22-19-
• InChIKey: AIKNGXXABXUAIQ-CEITWNSISA-N
• XLogP: 4.86
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
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 methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?

The IUPAC name of methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135903650) is methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.

What is the SMILES notation for methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?

The canonical SMILES for methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(OC)cc2O)S/C1=N\c1cccc(Cl)c1.

What is the InChIKey of methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?

The InChIKey is AIKNGXXABXUAIQ-CEITWNSISA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-26-14-7-6-11(15(23)10-14)8-16-18(24)17(20(25)27-2)19(28-16)22-13-5-3-4-12(21)9-13/h3-10,23-24H,1-2H3/b16-8+,22-19-.

What are the key properties of methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?

methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135903650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).