3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate

C13H17NO4S2 — CID 5122350

IUPAC3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate
SMILESCc1cc2sc(C)[n+](CCCOS(=O)(=O)[O-])c2cc1C
InChIInChI=1S/C13H17NO4S2/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyIEMOWXZEHDESAP-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.98
Rot. Bonds5

About 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate

3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate (PubChem CID 5122350) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate.

Molecular Properties

Compound Name3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate
PubChem CID5122350
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate
SMILESCc1cc2sc(C)[n+](CCCOS(=O)(=O)[O-])c2cc1C
InChIInChI=1S/C13H17NO4S2/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyIEMOWXZEHDESAP-UHFFFAOYSA-N
XLogP1.98
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate?
The IUPAC name of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate (CID 5122350) is 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate.
What is the SMILES notation for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate?
The canonical SMILES for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate is Cc1cc2sc(C)[n+](CCCOS(=O)(=O)[O-])c2cc1C.
What is the InChIKey of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate?
The InChIKey is IEMOWXZEHDESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9-7-12-13(8-10(9)2)19-11(3)14(12)5-4-6-18-20(15,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate?
3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate has a molecular weight of 315.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)propyl sulfate is sourced from PubChem (CID 5122350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).