3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one

C16H22BrNOS — CID 71818000

IUPAC3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCCCCCBr
InChIInChI=1S/C16H22BrNOS/c1-2-7-13-8-9-14-15(12-13)20-16(19)18(14)11-6-4-3-5-10-17/h8-9,12H,2-7,10-11H2,1H3
InChIKeyFTQKGBKUUVREAZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.97
Rot. Bonds8

About 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one

3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one (PubChem CID 71818000) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one
PubChem CID71818000
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCCCCCBr
InChIInChI=1S/C16H22BrNOS/c1-2-7-13-8-9-14-15(12-13)20-16(19)18(14)11-6-4-3-5-10-17/h8-9,12H,2-7,10-11H2,1H3
InChIKeyFTQKGBKUUVREAZ-UHFFFAOYSA-N
XLogP4.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 171827451
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
1-(5-bromopentyl)-6-butyl-3,1-benzoxazine-2,4-dione
CID 88773695
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzamide
CID 46352433
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one (CID 71818000) is 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one is CCCc1ccc2c(c1)sc(=O)n2CCCCCCBr.
What is the InChIKey of 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one?
The InChIKey is FTQKGBKUUVREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-2-7-13-8-9-14-15(12-13)20-16(19)18(14)11-6-4-3-5-10-17/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one?
3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one has a molecular weight of 356.33 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71818000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).