(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one

C20H19N3O3S — CID 17112442

IUPAC(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1/N=C/c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)12-22-23-19(25)18(27-20(23)21-2)11-15-8-9-16(24)17(10-15)26-3/h4-12,24H,1-3H3/b18-11-,21-20-,22-12+
InChIKeyZBBOPXNOZJBIRY-WIBBKKBNSA-N
MW381.46 g/mol
LogP3.65
Rot. Bonds4

About (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 17112442) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
PubChem CID17112442
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1/N=C/c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)12-22-23-19(25)18(27-20(23)21-2)11-15-8-9-16(24)17(10-15)26-3/h4-12,24H,1-3H3/b18-11-,21-20-,22-12+
InChIKeyZBBOPXNOZJBIRY-WIBBKKBNSA-N
XLogP3.65
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one (CID 17112442) is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one is C/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1/N=C/c1ccc(C)cc1.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The InChIKey is ZBBOPXNOZJBIRY-WIBBKKBNSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-4-6-14(7-5-13)12-22-23-19(25)18(27-20(23)21-2)11-15-8-9-16(24)17(10-15)26-3/h4-12,24H,1-3H3/b18-11-,21-20-,22-12+.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methylimino-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 17112442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).