methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate

C19H14ClNO4S — CID 171136069

IUPACmethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccc2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H14ClNO4S/c1-25-19(24)16-17(23)15(9-11-5-2-3-8-14(11)22)26-18(16)21-13-7-4-6-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-
InChIKeySUJJBZGSHGUHBV-HAAOTLMFSA-N
MW387.84 g/mol
LogP4.85
Rot. Bonds3

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

methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136069) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID171136069
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Namemethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccc2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H14ClNO4S/c1-25-19(24)16-17(23)15(9-11-5-2-3-8-14(11)22)26-18(16)21-13-7-4-6-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-
InChIKeySUJJBZGSHGUHBV-HAAOTLMFSA-N
XLogP4.85
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 171136069) is methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccccc2O)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is SUJJBZGSHGUHBV-HAAOTLMFSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c1-25-19(24)16-17(23)15(9-11-5-2-3-8-14(11)22)26-18(16)21-13-7-4-6-12(20)10-13/h2-10,22-23H,1H3/b15-9?,21-18-.
What are the key properties of methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).