ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate

C21H18ClNO5S — CID 171136162

IUPACethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(OC)ccc2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO5S/c1-3-28-21(26)18-19(25)17(10-12-9-15(27-2)7-8-16(12)24)29-20(18)23-14-6-4-5-13(22)11-14/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-
InChIKeyBIAFJRKZWUJEIB-SHDARPDJSA-N
MW431.90 g/mol
LogP5.25
Rot. Bonds5

About ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136162) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136162
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Nameethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(OC)ccc2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO5S/c1-3-28-21(26)18-19(25)17(10-12-9-15(27-2)7-8-16(12)24)29-20(18)23-14-6-4-5-13(22)11-14/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-
InChIKeyBIAFJRKZWUJEIB-SHDARPDJSA-N
XLogP5.25
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135465330
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136162) is ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(OC)ccc2O)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is BIAFJRKZWUJEIB-SHDARPDJSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-3-28-21(26)18-19(25)17(10-12-9-15(27-2)7-8-16(12)24)29-20(18)23-14-6-4-5-13(22)11-14/h4-11,24-25H,3H2,1-2H3/b17-10?,23-20-.
What are the key properties of ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 431.90 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).