2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one

C22H16ClNOS — CID 3956183

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H16ClNOS/c23-17-12-10-15(11-13-17)14-18(21(25)16-6-2-1-3-7-16)22-24-19-8-4-5-9-20(19)26-22/h1-13,18H,14H2
InChIKeyNYLOMHPXTVRAAX-UHFFFAOYSA-N
MW377.90 g/mol
LogP6.16
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one

2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one (PubChem CID 3956183) has the molecular formula C22H16ClNOS and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
PubChem CID3956183
Molecular FormulaC22H16ClNOS
Molecular Weight377.90 g/mol
Exact Mass377.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H16ClNOS/c23-17-12-10-15(11-13-17)14-18(21(25)16-6-2-1-3-7-16)22-24-19-8-4-5-9-20(19)26-22/h1-13,18H,14H2
InChIKeyNYLOMHPXTVRAAX-UHFFFAOYSA-N
XLogP6.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
(2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione
CID 2077813
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one (CID 3956183) is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one is O=C(c1ccccc1)C(Cc1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one?
The InChIKey is NYLOMHPXTVRAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNOS/c23-17-12-10-15(11-13-17)14-18(21(25)16-6-2-1-3-7-16)22-24-19-8-4-5-9-20(19)26-22/h1-13,18H,14H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one?
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one has a molecular weight of 377.90 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 3956183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).