2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one

C23H17NO2S — CID 2873903

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17NO2S/c1-26-18-13-11-16(12-14-18)15-19(22(25)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)27-23/h2-15H,1H3
InChIKeyVQAGPJTUHFSNBI-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.73
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 2873903) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID2873903
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17NO2S/c1-26-18-13-11-16(12-14-18)15-19(22(25)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)27-23/h2-15H,1H3
InChIKeyVQAGPJTUHFSNBI-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
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-phenylprop-2-enamide
CID 3520954
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
3-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
CID 92929852
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one (CID 2873903) is 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one is COc1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is VQAGPJTUHFSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S/c1-26-18-13-11-16(12-14-18)15-19(22(25)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)27-23/h2-15H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 371.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).