ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

C13H12ClNO3S — CID 135449276

IUPACethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,16H,2,7H2,1H3/b15-12-
InChIKeyAPZUOZADGNBHOB-QINSGFPZSA-N
MW297.76 g/mol
LogP3.49
Rot. Bonds3

About ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135449276) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135449276
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,16H,2,7H2,1H3/b15-12-
InChIKeyAPZUOZADGNBHOB-QINSGFPZSA-N
XLogP3.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135449276) is ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is APZUOZADGNBHOB-QINSGFPZSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,16H,2,7H2,1H3/b15-12-.
What are the key properties of ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135449276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).