3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one

C18H25BrN2OS — CID 59630101

IUPAC3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCBr)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H25BrN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
InChIKeyABRWZQBRPDGTKL-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one

3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one (PubChem CID 59630101) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
PubChem CID59630101
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(CCCBr)ccc2n1CCN1CCCCCC1
InChIInChI=1S/C18H25BrN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
InChIKeyABRWZQBRPDGTKL-UHFFFAOYSA-N
XLogP4.27
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one (CID 59630101) is 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one is O=c1sc2cc(CCCBr)ccc2n1CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one?
The InChIKey is ABRWZQBRPDGTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one has a molecular weight of 397.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 59630101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).