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

C16H12BrNO2S — CID 61033577

IUPAC2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-20-14-7-6-10(8-11(14)17)13(19)9-16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyJITJBOKAWHWMQQ-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.49
Rot. Bonds4

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

2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 61033577) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID61033577
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-20-14-7-6-10(8-11(14)17)13(19)9-16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyJITJBOKAWHWMQQ-UHFFFAOYSA-N
XLogP4.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63213569
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 2219076
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116552292
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone (CID 61033577) is 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cc2nc3ccccc3s2)cc1Br.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is JITJBOKAWHWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-20-14-7-6-10(8-11(14)17)13(19)9-16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 362.25 g/mol, XLogP of 4.49, 4 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)-1-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 61033577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).