ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate

C19H17NO3S2 — CID 135447285

IUPACethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccs2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-5-4-10-24-14)25-18(16)20-13-8-6-12(2)7-9-13/h4-11,21H,3H2,1-2H3/b15-11?,20-18-
InChIKeySGRJDJPGPAXSGT-SQFXOBFSSA-N
MW371.48 g/mol
LogP5.25
Rot. Bonds4

About ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate

ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135447285) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
PubChem CID135447285
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccs2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-5-4-10-24-14)25-18(16)20-13-8-6-12(2)7-9-13/h4-11,21H,3H2,1-2H3/b15-11?,20-18-
InChIKeySGRJDJPGPAXSGT-SQFXOBFSSA-N
XLogP5.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.25
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 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
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 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137120548
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 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate (CID 135447285) is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccs2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is SGRJDJPGPAXSGT-SQFXOBFSSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-5-4-10-24-14)25-18(16)20-13-8-6-12(2)7-9-13/h4-11,21H,3H2,1-2H3/b15-11?,20-18-.
What are the key properties of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate?
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135447285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).