1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone

C16H12BrNO2S — CID 43090832

IUPAC1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S/c1-20-14-7-6-11(17)8-10(14)9-13(19)16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyUTIDHGDCTARBQQ-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.49
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone

1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone (PubChem CID 43090832) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
PubChem CID43090832
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S/c1-20-14-7-6-11(17)8-10(14)9-13(19)16-18-12-4-2-3-5-15(12)21-16/h2-8H,9H2,1H3
InChIKeyUTIDHGDCTARBQQ-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

1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 65022506
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 2146408
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
1-(5-bromofuran-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 114964535
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
CID 69237606
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone (CID 43090832) is 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone is COc1ccc(Br)cc1CC(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The InChIKey is UTIDHGDCTARBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-20-14-7-6-11(17)8-10(14)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-(5-bromo-2-methoxyphenyl)ethanone?
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-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 1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone is sourced from PubChem (CID 43090832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).