(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide

C19H16N2O3S — CID 134822355

IUPAC(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
SMILESCc1ccc(/C(O)=C/C(=O)C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-3-6-13(7-4-11)15(22)10-16(23)18(24)21-19-20-14-8-5-12(2)9-17(14)25-19/h3-10,22H,1-2H3,(H,20,21,24)/b15-10-
InChIKeyYDROKZREFGWDFY-GDNBJRDFSA-N
MW352.42 g/mol
LogP4.02
Rot. Bonds4

About (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide

(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide (PubChem CID 134822355) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
PubChem CID134822355
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
SMILESCc1ccc(/C(O)=C/C(=O)C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-3-6-13(7-4-11)15(22)10-16(23)18(24)21-19-20-14-8-5-12(2)9-17(14)25-19/h3-10,22H,1-2H3,(H,20,21,24)/b15-10-
InChIKeyYDROKZREFGWDFY-GDNBJRDFSA-N
XLogP4.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 154699140
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
(2E,4E)-N-(6-methyl-1,3-benzothiazol-2-yl)hexa-2,4-dienamide
CID 47143968
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enamide
CID 72689787
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide (CID 134822355) is (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide is Cc1ccc(/C(O)=C/C(=O)C(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide?
The InChIKey is YDROKZREFGWDFY-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-11-3-6-13(7-4-11)15(22)10-16(23)18(24)21-19-20-14-8-5-12(2)9-17(14)25-19/h3-10,22H,1-2H3,(H,20,21,24)/b15-10-.
What are the key properties of (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide?
(Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide has a molecular weight of 352.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide is sourced from PubChem (CID 134822355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).