ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate

C23H19NO6S — CID 135402585

IUPACethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H19NO6S/c1-3-30-23(28)18-19(25)17(13-14-9-11-16(12-10-14)22(27)29-2)31-21(18)24-20(26)15-7-5-4-6-8-15/h4-13,25H,3H2,1-2H3/b17-13-,24-21-
InChIKeyRQVVLFURDVAMDS-PAEJSIHKSA-N
MW437.47 g/mol
LogP4.18
Rot. Bonds5

About ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135402585) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135402585
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H19NO6S/c1-3-30-23(28)18-19(25)17(13-14-9-11-16(12-10-14)22(27)29-2)31-21(18)24-20(26)15-7-5-4-6-8-15/h4-13,25H,3H2,1-2H3/b17-13-,24-21-
InChIKeyRQVVLFURDVAMDS-PAEJSIHKSA-N
XLogP4.18
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-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

(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
CID 118719673
4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]benzoic acid
CID 168279339
3-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]benzoic acid
CID 168281968
Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
ethyl (5Z)-5-(4-fluorobenzylidene)-2-{[(4-methoxyphenyl)carbonyl]amino}-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135402590
Ethyl 5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate
CID 135435557
Ethyl 2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135481687
ethyl (5Z)-2-{[(4-tert-butylphenyl)carbonyl]amino}-5-(4-fluorobenzylidene)-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135544674
ethyl (5E)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-(4-methoxybenzoyl)iminothiophene-3-carboxylate
CID 136048193
ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022558
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022688

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate (CID 135402585) is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is RQVVLFURDVAMDS-PAEJSIHKSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-3-30-23(28)18-19(25)17(13-14-9-11-16(12-10-14)22(27)29-2)31-21(18)24-20(26)15-7-5-4-6-8-15/h4-13,25H,3H2,1-2H3/b17-13-,24-21-.
What are the key properties of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-methoxycarbonylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135402585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).