2-(5-bromopentyl)-1,2-benzothiazol-3-one

C12H14BrNOS — CID 71347664

IUPAC2-(5-bromopentyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCCBr
InChIInChI=1S/C12H14BrNOS/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)16-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyAIMCUDLPHPWRGH-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.63
Rot. Bonds5

About 2-(5-bromopentyl)-1,2-benzothiazol-3-one

2-(5-bromopentyl)-1,2-benzothiazol-3-one (PubChem CID 71347664) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-(5-bromopentyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(5-bromopentyl)-1,2-benzothiazol-3-one
PubChem CID71347664
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-(5-bromopentyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCCBr
InChIInChI=1S/C12H14BrNOS/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)16-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyAIMCUDLPHPWRGH-UHFFFAOYSA-N
XLogP3.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.63
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

2-hex-5-ynyl-1,2-benzothiazol-3-one
CID 106209056
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one
CID 57129916
2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
CID 81434677
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
CID 10806173
2-(2-azidoethyl)-1,2-benzothiazol-3-one
CID 53315402
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 59860472
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
CID 115306386
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
CID 10828631
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(5-bromopentyl)-1,2-benzothiazol-3-one (CID 71347664) is 2-(5-bromopentyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(5-bromopentyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(5-bromopentyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCCCCBr.
What is the InChIKey of 2-(5-bromopentyl)-1,2-benzothiazol-3-one?
The InChIKey is AIMCUDLPHPWRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)16-14/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-(5-bromopentyl)-1,2-benzothiazol-3-one?
2-(5-bromopentyl)-1,2-benzothiazol-3-one has a molecular weight of 300.22 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 71347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).