methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C21H18ClNO5S — CID 171129386

IUPACmethyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c1-26-15-6-4-5-12(19(15)27-2)11-16-18(24)17(21(25)28-3)20(29-16)23-14-9-7-13(22)8-10-14/h4-11,24H,1-3H3/b16-11?,23-20-
InChIKeyYOFUIOXJVDZFRO-TYLTVSDHSA-N
MW431.90 g/mol
LogP5.16
Rot. Bonds5

About methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 171129386) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID171129386
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Namemethyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c1-26-15-6-4-5-12(19(15)27-2)11-16-18(24)17(21(25)28-3)20(29-16)23-14-9-7-13(22)8-10-14/h4-11,24H,1-3H3/b16-11?,23-20-
InChIKeyYOFUIOXJVDZFRO-TYLTVSDHSA-N
XLogP5.16
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136496
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939922
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 171129386) is methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is YOFUIOXJVDZFRO-TYLTVSDHSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-26-15-6-4-5-12(19(15)27-2)11-16-18(24)17(21(25)28-3)20(29-16)23-14-9-7-13(22)8-10-14/h4-11,24H,1-3H3/b16-11?,23-20-.
What are the key properties of methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 431.90 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 171129386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).