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

C14H14ClNO3S — CID 135776304

IUPACethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO3S/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,17H,3,7H2,1-2H3/b16-13-
InChIKeyZXMYCKLTXBJHOQ-SSZFMOIBSA-N
MW311.79 g/mol
LogP3.80
Rot. Bonds3

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

ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135776304) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135776304
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Nameethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO3S/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,17H,3,7H2,1-2H3/b16-13-
InChIKeyZXMYCKLTXBJHOQ-SSZFMOIBSA-N
XLogP3.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.80
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 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135908799
ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776300
ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
CID 136613805
ethyl (5Z)-2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643561
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135456928
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135530385
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
CID 118194872
ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate
CID 61306317
ethyl 6-chloro-4-hydroxynaphthalene-2-carboxylate
CID 73013854
N-(4-chloro-2-methylphenyl)butan-2-imine
CID 138749574
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135776304) is ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc(Cl)cc1C.
What is the InChIKey of ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is ZXMYCKLTXBJHOQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,17H,3,7H2,1-2H3/b16-13-.
What are the key properties of ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).