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

C21H18ClNO4S — CID 135465330

IUPACethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(Cl)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H18ClNO4S/c1-3-27-21(25)18-19(24)17(12-13-5-4-6-14(22)11-13)28-20(18)23-15-7-9-16(26-2)10-8-15/h4-12,24H,3H2,1-2H3/b17-12?,23-20-
InChIKeyIXBRVQXYJZVPEA-XLIWVLNMSA-N
MW415.90 g/mol
LogP5.54
Rot. Bonds5

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

ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 135465330) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID135465330
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Nameethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(Cl)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H18ClNO4S/c1-3-27-21(25)18-19(24)17(12-13-5-4-6-14(22)11-13)28-20(18)23-15-7-9-16(26-2)10-8-15/h4-12,24H,3H2,1-2H3/b17-12?,23-20-
InChIKeyIXBRVQXYJZVPEA-XLIWVLNMSA-N
XLogP5.54
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.54
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 (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
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
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135546041
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135445854
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643502
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136162
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 135465330) is ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(Cl)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is IXBRVQXYJZVPEA-XLIWVLNMSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-3-27-21(25)18-19(24)17(12-13-5-4-6-14(22)11-13)28-20(18)23-15-7-9-16(26-2)10-8-15/h4-12,24H,3H2,1-2H3/b17-12?,23-20-.
What are the key properties of ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135465330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).