(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one

C20H18N2O2S — CID 1181853

IUPAC(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one
SMILESCC(=C/c1ccccc1)/C=C1\SC(N(C)c2ccc(O)cc2)=NC1=O
InChIInChI=1S/C20H18N2O2S/c1-14(12-15-6-4-3-5-7-15)13-18-19(24)21-20(25-18)22(2)16-8-10-17(23)11-9-16/h3-13,23H,1-2H3/b14-12-,18-13-
InChIKeyXLWDODOXKMLMMS-REFMDLPBSA-N
MW350.44 g/mol
LogP4.45
Rot. Bonds3

About (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one

(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one (PubChem CID 1181853) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one
PubChem CID1181853
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one
SMILESCC(=C/c1ccccc1)/C=C1\SC(N(C)c2ccc(O)cc2)=NC1=O
InChIInChI=1S/C20H18N2O2S/c1-14(12-15-6-4-3-5-7-15)13-18-19(24)21-20(25-18)22(2)16-8-10-17(23)11-9-16/h3-13,23H,1-2H3/b14-12-,18-13-
InChIKeyXLWDODOXKMLMMS-REFMDLPBSA-N
XLogP4.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one (CID 1181853) is (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one is CC(=C/c1ccccc1)/C=C1\SC(N(C)c2ccc(O)cc2)=NC1=O.
What is the InChIKey of (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one?
The InChIKey is XLWDODOXKMLMMS-REFMDLPBSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14(12-15-6-4-3-5-7-15)13-18-19(24)21-20(25-18)22(2)16-8-10-17(23)11-9-16/h3-13,23H,1-2H3/b14-12-,18-13-.
What are the key properties of (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one has a molecular weight of 350.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-hydroxy-N-methylanilino)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1181853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).