ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C23H17ClN2O5S — CID 135781849

IUPACethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccc2OCC#N)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O5S/c1-2-30-23(29)19-20(27)18(13-14-7-3-6-10-17(14)31-12-11-25)32-22(19)26-21(28)15-8-4-5-9-16(15)24/h3-10,13,27H,2,12H2,1H3/b18-13+,26-22-
InChIKeyKHIYSIRZYNVLEL-SLRQGTSSSA-N
MW468.92 g/mol
LogP4.94
Rot. Bonds6

About ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135781849) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135781849
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Nameethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccc2OCC#N)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O5S/c1-2-30-23(29)19-20(27)18(13-14-7-3-6-10-17(14)31-12-11-25)32-22(19)26-21(28)15-8-4-5-9-16(15)24/h3-10,13,27H,2,12H2,1H3/b18-13+,26-22-
InChIKeyKHIYSIRZYNVLEL-SLRQGTSSSA-N
XLogP4.94
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170366
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137137770
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170624
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137987
ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023004
ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170686

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 135781849) is ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccccc2OCC#N)S/C1=N\C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is KHIYSIRZYNVLEL-SLRQGTSSSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c1-2-30-23(29)19-20(27)18(13-14-7-3-6-10-17(14)31-12-11-25)32-22(19)26-21(28)15-8-4-5-9-16(15)24/h3-10,13,27H,2,12H2,1H3/b18-13+,26-22-.
What are the key properties of ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135781849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).