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

C24H19NO5S — CID 135521866

IUPACethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C2\S/C(=N\C(=O)c3ccccc3)C(C(=O)OCC)=C2O)cc1
InChIInChI=1S/C24H19NO5S/c1-3-14-30-18-12-10-16(11-13-18)15-19-21(26)20(24(28)29-4-2)23(31-19)25-22(27)17-8-6-5-7-9-17/h1,5-13,15,26H,4,14H2,2H3/b19-15-,25-23-
InChIKeyTWPGZCYAWALPMO-FKXKMJGMSA-N
MW433.49 g/mol
LogP4.40
Rot. Bonds6

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

ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135521866) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135521866
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C2\S/C(=N\C(=O)c3ccccc3)C(C(=O)OCC)=C2O)cc1
InChIInChI=1S/C24H19NO5S/c1-3-14-30-18-12-10-16(11-13-18)15-19-21(26)20(24(28)29-4-2)23(31-19)25-22(27)17-8-6-5-7-9-17/h1,5-13,15,26H,4,14H2,2H3/b19-15-,25-23-
InChIKeyTWPGZCYAWALPMO-FKXKMJGMSA-N
XLogP4.40
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-2-benzoylimino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170437
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022780
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 137022703
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135521851
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135521866) is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate is C#CCOc1ccc(/C=C2\S/C(=N\C(=O)c3ccccc3)C(C(=O)OCC)=C2O)cc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is TWPGZCYAWALPMO-FKXKMJGMSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-3-14-30-18-12-10-16(11-13-18)15-19-21(26)20(24(28)29-4-2)23(31-19)25-22(27)17-8-6-5-7-9-17/h1,5-13,15,26H,4,14H2,2H3/b19-15-,25-23-.
What are the key properties of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135521866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).