ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate

C19H17NO3S2 — CID 137120548

IUPACethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2sccc2C)S/C1=N\c1ccccc1
InChIInChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-12(2)9-10-24-14)25-18(16)20-13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3/b15-11-,20-18-
InChIKeyQYYAWQJKXDRCFD-GZNJHTOZSA-N
MW371.48 g/mol
LogP5.25
Rot. Bonds4

About ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120548) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID137120548
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2sccc2C)S/C1=N\c1ccccc1
InChIInChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-12(2)9-10-24-14)25-18(16)20-13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3/b15-11-,20-18-
InChIKeyQYYAWQJKXDRCFD-GZNJHTOZSA-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-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
CID 135447285

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 137120548) is ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2sccc2C)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is QYYAWQJKXDRCFD-GZNJHTOZSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-3-23-19(22)16-17(21)15(11-14-12(2)9-10-24-14)25-18(16)20-13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3/b15-11-,20-18-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-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 (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).