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

C30H22Cl2N2O6S — CID 137137987

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

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137137987) has the molecular formula C30H22Cl2N2O6S and a molecular weight of 609.49 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137137987
• Molecular Formula: C30H22Cl2N2O6S
• Molecular Weight: 609.49 g/mol
• Exact Mass: 608.06
• IUPAC Name: ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C30H22Cl2N2O6S/c1-3-39-30(37)25-26(35)24(41-29(25)34-28(36)20-10-6-7-11-21(20)31)14-17-12-22(32)27(23(13-17)38-2)40-16-19-9-5-4-8-18(19)15-33/h4-14,35H,3,16H2,1-2H3/b24-14-,34-29-
• InChIKey: XRBMYCVFKVDCPH-HQLVMXAESA-N
• XLogP: 7.15
• TPSA: 118.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137137987) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl.

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

The InChIKey is XRBMYCVFKVDCPH-HQLVMXAESA-N. The full InChI is InChI=1S/C30H22Cl2N2O6S/c1-3-39-30(37)25-26(35)24(41-29(25)34-28(36)20-10-6-7-11-21(20)31)14-17-12-22(32)27(23(13-17)38-2)40-16-19-9-5-4-8-18(19)15-33/h4-14,35H,3,16H2,1-2H3/b24-14-,34-29-.

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

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 609.49 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).