(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one

C22H15NO2S — CID 135494332

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C(\O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H15NO2S/c24-20(15-9-3-1-4-10-15)19(21(25)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)26-22/h1-14,24H/b20-19+
InChIKeySUSSSZOENHMAJI-FMQUCBEESA-N
MW357.43 g/mol
LogP5.61
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one

(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one (PubChem CID 135494332) has the molecular formula C22H15NO2S and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
PubChem CID135494332
Molecular FormulaC22H15NO2S
Molecular Weight357.43 g/mol
Exact Mass357.08
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(=C(\O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H15NO2S/c24-20(15-9-3-1-4-10-15)19(21(25)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)26-22/h1-14,24H/b20-19+
InChIKeySUSSSZOENHMAJI-FMQUCBEESA-N
XLogP5.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
CID 6522349
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one (CID 135494332) is (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one is O=C(/C(=C(\O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The InChIKey is SUSSSZOENHMAJI-FMQUCBEESA-N. The full InChI is InChI=1S/C22H15NO2S/c24-20(15-9-3-1-4-10-15)19(21(25)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)26-22/h1-14,24H/b20-19+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one?
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one has a molecular weight of 357.43 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 135494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).