ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C23H20ClNO6S — CID 137170775

IUPACethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C23H20ClNO6S/c1-4-31-23(28)19-20(26)18(12-13-9-10-16(29-2)17(11-13)30-3)32-22(19)25-21(27)14-7-5-6-8-15(14)24/h5-12,26H,4H2,1-3H3/b18-12-,25-22-
InChIKeyUQBSVMCQIQBDBC-FUFLFDLESA-N
MW473.93 g/mol
LogP5.06
Rot. Bonds6

About ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137170775) has the molecular formula C23H20ClNO6S and a molecular weight of 473.93 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137170775
Molecular FormulaC23H20ClNO6S
Molecular Weight473.93 g/mol
Exact Mass473.07
IUPAC Nameethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C23H20ClNO6S/c1-4-31-23(28)19-20(26)18(12-13-9-10-16(29-2)17(11-13)30-3)32-22(19)25-21(27)14-7-5-6-8-15(14)24/h5-12,26H,4H2,1-3H3/b18-12-,25-22-
InChIKeyUQBSVMCQIQBDBC-FUFLFDLESA-N
XLogP5.06
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170507
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171083
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170490
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135518900
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171048
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170432

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137170775) is ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is UQBSVMCQIQBDBC-FUFLFDLESA-N. The full InChI is InChI=1S/C23H20ClNO6S/c1-4-31-23(28)19-20(26)18(12-13-9-10-16(29-2)17(11-13)30-3)32-22(19)25-21(27)14-7-5-6-8-15(14)24/h5-12,26H,4H2,1-3H3/b18-12-,25-22-.
What are the key properties of ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 473.93 g/mol, XLogP of 5.06, 6 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-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).