ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

C21H19NO3S — CID 135491640

IUPACethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H19NO3S/c1-3-25-21(24)18-19(23)17(13-15-7-5-4-6-8-15)26-20(18)22-16-11-9-14(2)10-12-16/h4-13,23H,3H2,1-2H3/b17-13?,22-20-
InChIKeyZMZUIYNVLKQMGV-UPPSFISESA-N
MW365.45 g/mol
LogP5.19
Rot. Bonds4

About ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 135491640) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
PubChem CID135491640
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Nameethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H19NO3S/c1-3-25-21(24)18-19(23)17(13-15-7-5-4-6-8-15)26-20(18)22-16-11-9-14(2)10-12-16/h4-13,23H,3H2,1-2H3/b17-13?,22-20-
InChIKeyZMZUIYNVLKQMGV-UPPSFISESA-N
XLogP5.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135453561
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
CID 135447285
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 135491640) is ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccccc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
The InChIKey is ZMZUIYNVLKQMGV-UPPSFISESA-N. The full InChI is InChI=1S/C21H19NO3S/c1-3-25-21(24)18-19(23)17(13-15-7-5-4-6-8-15)26-20(18)22-16-11-9-14(2)10-12-16/h4-13,23H,3H2,1-2H3/b17-13?,22-20-.
What are the key properties of ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate?
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135491640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).