ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C23H21NO6S — CID 137170522

IUPACethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H21NO6S/c1-3-29-17-12-14(10-11-16(17)25)13-18-20(26)19(23(28)30-4-2)22(31-18)24-21(27)15-8-6-5-7-9-15/h5-13,25-26H,3-4H2,1-2H3/b18-13-,24-22-
InChIKeyHWTTZMSOFSSWLO-OCXHRERVSA-N
MW439.49 g/mol
LogP4.49
Rot. Bonds6

About ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170522) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137170522
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Nameethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C23H21NO6S/c1-3-29-17-12-14(10-11-16(17)25)13-18-20(26)19(23(28)30-4-2)22(31-18)24-21(27)15-8-6-5-7-9-15/h5-13,25-26H,3-4H2,1-2H3/b18-13-,24-22-
InChIKeyHWTTZMSOFSSWLO-OCXHRERVSA-N
XLogP4.49
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)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)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135496725
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl 2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135449676
ethyl (5Z)-2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135521863
ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137853
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170522) is ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OCC)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is HWTTZMSOFSSWLO-OCXHRERVSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-3-29-17-12-14(10-11-16(17)25)13-18-20(26)19(23(28)30-4-2)22(31-18)24-21(27)15-8-6-5-7-9-15/h5-13,25-26H,3-4H2,1-2H3/b18-13-,24-22-.
What are the key properties of ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).