ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C24H23NO5S — CID 137022856

IUPACethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO5S/c1-4-29-18-9-7-6-8-17(18)14-19-21(26)20(24(28)30-5-2)23(31-19)25-22(27)16-12-10-15(3)11-13-16/h6-14,26H,4-5H2,1-3H3/b19-14-,25-23-
InChIKeyIPOREVGHCBYONM-LKTFVCNLSA-N
MW437.52 g/mol
LogP5.10
Rot. Bonds6

About ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022856) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022856
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Nameethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO5S/c1-4-29-18-9-7-6-8-17(18)14-19-21(26)20(24(28)30-5-2)23(31-19)25-22(27)16-12-10-15(3)11-13-16/h6-14,26H,4-5H2,1-3H3/b19-14-,25-23-
InChIKeyIPOREVGHCBYONM-LKTFVCNLSA-N
XLogP5.10
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023004
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
CID 137022679
ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135675090
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 136715530
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135465287
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022856) is ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is IPOREVGHCBYONM-LKTFVCNLSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-4-29-18-9-7-6-8-17(18)14-19-21(26)20(24(28)30-5-2)23(31-19)25-22(27)16-12-10-15(3)11-13-16/h6-14,26H,4-5H2,1-3H3/b19-14-,25-23-.
What are the key properties of ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).