propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide

C13H16BrNO2S — CID 13206902

IUPACpropan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESCc1ccc2c(c1)sc[n+]2CC(=O)OC(C)C.[Br-]
InChIInChI=1S/C13H16NO2S.BrH/c1-9(2)16-13(15)7-14-8-17-12-6-10(3)4-5-11(12)14;/h4-6,8-9H,7H2,1-3H3;1H/q+1;/p-1
InChIKeyRMBPQXSSIKHTCG-UHFFFAOYSA-M
MW330.25 g/mol
LogP-0.55
Rot. Bonds3

About propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide

propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide (PubChem CID 13206902) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namepropan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
PubChem CID13206902
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Namepropan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESCc1ccc2c(c1)sc[n+]2CC(=O)OC(C)C.[Br-]
InChIInChI=1S/C13H16NO2S.BrH/c1-9(2)16-13(15)7-14-8-17-12-6-10(3)4-5-11(12)14;/h4-6,8-9H,7H2,1-3H3;1H/q+1;/p-1
InChIKeyRMBPQXSSIKHTCG-UHFFFAOYSA-M
XLogP-0.55
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide 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 propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide (CID 13206902) is propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide is Cc1ccc2c(c1)sc[n+]2CC(=O)OC(C)C.[Br-].
What is the InChIKey of propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The InChIKey is RMBPQXSSIKHTCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO2S.BrH/c1-9(2)16-13(15)7-14-8-17-12-6-10(3)4-5-11(12)14;/h4-6,8-9H,7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide has a molecular weight of 330.25 g/mol, XLogP of -0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 13206902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).