(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

C17H12N2O3S — CID 154699140

IUPAC(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(/C=C(\O)c1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N2O3S/c20-13(11-6-2-1-3-7-11)10-14(21)16(22)19-17-18-12-8-4-5-9-15(12)23-17/h1-10,20H,(H,18,19,22)/b13-10-
InChIKeyIHEHUOWGUNNHBK-RAXLEYEMSA-N
MW324.36 g/mol
LogP3.40
Rot. Bonds4

About (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (PubChem CID 154699140) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
PubChem CID154699140
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(/C=C(\O)c1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N2O3S/c20-13(11-6-2-1-3-7-11)10-14(21)16(22)19-17-18-12-8-4-5-9-15(12)23-17/h1-10,20H,(H,18,19,22)/b13-10-
InChIKeyIHEHUOWGUNNHBK-RAXLEYEMSA-N
XLogP3.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.40
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)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
CID 134822355
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
N-(1,3-benzothiazol-2-yl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 135822245
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (CID 154699140) is (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is O=C(/C=C(\O)c1ccccc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The InChIKey is IHEHUOWGUNNHBK-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-13(11-6-2-1-3-7-11)10-14(21)16(22)19-17-18-12-8-4-5-9-15(12)23-17/h1-10,20H,(H,18,19,22)/b13-10-.
What are the key properties of (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide has a molecular weight of 324.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 154699140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).