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

C29H23ClFNO6S — CID 137170507

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

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170507) has the molecular formula C29H23ClFNO6S and a molecular weight of 568.02 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170507
• Molecular Formula: C29H23ClFNO6S
• Molecular Weight: 568.02 g/mol
• Exact Mass: 567.09
• IUPAC Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClFNO6S/c1-3-37-29(35)25-26(33)24(39-28(25)32-27(34)20-9-4-5-10-21(20)30)15-17-11-12-22(23(14-17)36-2)38-16-18-7-6-8-19(31)13-18/h4-15,33H,3,16H2,1-2H3/b24-15-,32-28-
• InChIKey: AZCZKFVGTXAZJD-YZWFVHSESA-N
• XLogP: 6.77
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.02
LogP ≤ 5	6.77
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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170507) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl.

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

The InChIKey is AZCZKFVGTXAZJD-YZWFVHSESA-N. The full InChI is InChI=1S/C29H23ClFNO6S/c1-3-37-29(35)25-26(33)24(39-28(25)32-27(34)20-9-4-5-10-21(20)30)15-17-11-12-22(23(14-17)36-2)38-16-18-7-6-8-19(31)13-18/h4-15,33H,3,16H2,1-2H3/b24-15-,32-28-.

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

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 568.02 g/mol, XLogP of 6.77, 8 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-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).