2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium

C13H16NS+ — CID 11438516

IUPAC2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C2CCCC2)sc2ccccc21
InChIInChI=1S/C13H16NS/c1-14-11-8-4-5-9-12(11)15-13(14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3/q+1
InChIKeyGCLHWCOTPJDBGO-UHFFFAOYSA-N
MW218.35 g/mol
LogP3.38
Rot. Bonds1

About 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium

2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 11438516) has the molecular formula C13H16NS+ and a molecular weight of 218.35 g/mol. Its IUPAC name is 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
PubChem CID11438516
Molecular FormulaC13H16NS+
Molecular Weight218.35 g/mol
Exact Mass218.10
IUPAC Name2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C2CCCC2)sc2ccccc21
InChIInChI=1S/C13H16NS/c1-14-11-8-4-5-9-12(11)15-13(14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3/q+1
InChIKeyGCLHWCOTPJDBGO-UHFFFAOYSA-N
XLogP3.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium (CID 11438516) is 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(C2CCCC2)sc2ccccc21.
What is the InChIKey of 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is GCLHWCOTPJDBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NS/c1-14-11-8-4-5-9-12(11)15-13(14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3/q+1.
What are the key properties of 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium?
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 218.35 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 11438516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).