methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate

C20H14ClNO5S — CID 171136389

IUPACmethyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc3c(c2)OCO3)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H14ClNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8?,22-19-
InChIKeyKZHWETZZJHLIBG-ATZWZZCKSA-N
MW415.85 g/mol
LogP4.87
Rot. Bonds3

About methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate

methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 171136389) has the molecular formula C20H14ClNO5S and a molecular weight of 415.85 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID171136389
Molecular FormulaC20H14ClNO5S
Molecular Weight415.85 g/mol
Exact Mass415.03
IUPAC Namemethyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc3c(c2)OCO3)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H14ClNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8?,22-19-
InChIKeyKZHWETZZJHLIBG-ATZWZZCKSA-N
XLogP4.87
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.87
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 (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495531
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940027
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135940060
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651
ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940342
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 171136389) is methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc3c(c2)OCO3)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is KZHWETZZJHLIBG-ATZWZZCKSA-N. The full InChI is InChI=1S/C20H14ClNO5S/c1-25-20(24)17-18(23)16(8-11-5-6-14-15(7-11)27-10-26-14)28-19(17)22-13-4-2-3-12(21)9-13/h2-9,23H,10H2,1H3/b16-8?,22-19-.
What are the key properties of methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 171136389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).