ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C21H19NO4S — CID 171136320

IUPACethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)ccc2O)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-3-26-21(25)18-19(24)17(12-14-11-13(2)9-10-16(14)23)27-20(18)22-15-7-5-4-6-8-15/h4-12,23-24H,3H2,1-2H3/b17-12?,22-20-
InChIKeyBIQKNYQPNAVBLI-ULCOJSQDSA-N
MW381.45 g/mol
LogP4.89
Rot. Bonds4

About ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 171136320) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID171136320
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(C)ccc2O)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-3-26-21(25)18-19(24)17(12-14-11-13(2)9-10-16(14)23)27-20(18)22-15-7-5-4-6-8-15/h4-12,23-24H,3H2,1-2H3/b17-12?,22-20-
InChIKeyBIQKNYQPNAVBLI-ULCOJSQDSA-N
XLogP4.89
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136087
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
CID 135903735
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120970
ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136325
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137120548
ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 171136320) is ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(C)ccc2O)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is BIQKNYQPNAVBLI-ULCOJSQDSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-26-21(25)18-19(24)17(12-14-11-13(2)9-10-16(14)23)27-20(18)22-15-7-5-4-6-8-15/h4-12,23-24H,3H2,1-2H3/b17-12?,22-20-.
What are the key properties of ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 171136320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).