2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium

C16H16NS+ — CID 53315225

IUPAC2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium
SMILESCc1sc2ccccc2[n+]1CCc1ccccc1
InChIInChI=1S/C16H16NS/c1-13-17(12-11-14-7-3-2-4-8-14)15-9-5-6-10-16(15)18-13/h2-10H,11-12H2,1H3/q+1
InChIKeyZXPGQCXDZFSWDJ-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium

2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium (PubChem CID 53315225) has the molecular formula C16H16NS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium
PubChem CID53315225
Molecular FormulaC16H16NS+
Molecular Weight254.38 g/mol
Exact Mass254.10
IUPAC Name2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium
SMILESCc1sc2ccccc2[n+]1CCc1ccccc1
InChIInChI=1S/C16H16NS/c1-13-17(12-11-14-7-3-2-4-8-14)15-9-5-6-10-16(15)18-13/h2-10H,11-12H2,1H3/q+1
InChIKeyZXPGQCXDZFSWDJ-UHFFFAOYSA-N
XLogP3.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.74
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-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium (CID 53315225) is 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium is Cc1sc2ccccc2[n+]1CCc1ccccc1.
What is the InChIKey of 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium?
The InChIKey is ZXPGQCXDZFSWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NS/c1-13-17(12-11-14-7-3-2-4-8-14)15-9-5-6-10-16(15)18-13/h2-10H,11-12H2,1H3/q+1.
What are the key properties of 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium?
2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium has a molecular weight of 254.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 53315225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).