1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone

C16H12ClNO2S — CID 65022506

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H12ClNO2S/c1-20-14-7-6-10(8-11(14)17)9-13(19)16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyRISLWXIHEPZYQU-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.38
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone

1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 65022506) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID65022506
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H12ClNO2S/c1-20-14-7-6-10(8-11(14)17)9-13(19)16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyRISLWXIHEPZYQU-UHFFFAOYSA-N
XLogP4.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
1-(1,3-benzothiazol-2-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 107692404
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2434025
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone (CID 65022506) is 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is RISLWXIHEPZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-20-14-7-6-10(8-11(14)17)9-13(19)16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 317.80 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 65022506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).