1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone

C16H12BrNO2S — CID 103750338

IUPAC1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCc1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S/c1-10(19)12-7-6-11(17)8-14(12)20-9-16-18-13-4-2-3-5-15(13)21-16/h2-8H,9H2,1H3
InChIKeyMHLJPKBNTOBQNF-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.84
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone

1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone (PubChem CID 103750338) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
PubChem CID103750338
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1OCc1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S/c1-10(19)12-7-6-11(17)8-14(12)20-9-16-18-13-4-2-3-5-15(13)21-16/h2-8H,9H2,1H3
InChIKeyMHLJPKBNTOBQNF-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanone
CID 113265047
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
propan-2-yl 5-acetamido-2-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932112
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932317
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
[2-(1,3-benzothiazol-2-ylmethoxy)-4-methoxyphenyl]methanol
CID 104631288
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone (CID 103750338) is 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone is CC(=O)c1ccc(Br)cc1OCc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone?
The InChIKey is MHLJPKBNTOBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-10(19)12-7-6-11(17)8-14(12)20-9-16-18-13-4-2-3-5-15(13)21-16/h2-8H,9H2,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone?
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone has a molecular weight of 362.25 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone is sourced from PubChem (CID 103750338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).