N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide

C11H12N2O3S2 — CID 154765756

IUPACN-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1nsc2ccccc12
InChIInChI=1S/C11H12N2O3S2/c1-18(15,16)7-6-10(14)12-11-8-4-2-3-5-9(8)17-13-11/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyQRSBFXCCPKUDQS-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.67
Rot. Bonds4

About N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide

N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide (PubChem CID 154765756) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide
PubChem CID154765756
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC NameN-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)Nc1nsc2ccccc12
InChIInChI=1S/C11H12N2O3S2/c1-18(15,16)7-6-10(14)12-11-8-4-2-3-5-9(8)17-13-11/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyQRSBFXCCPKUDQS-UHFFFAOYSA-N
XLogP1.67
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide 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 N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide (CID 154765756) is N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)Nc1nsc2ccccc12.
What is the InChIKey of N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide?
The InChIKey is QRSBFXCCPKUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-18(15,16)7-6-10(14)12-11-8-4-2-3-5-9(8)17-13-11/h2-5H,6-7H2,1H3,(H,12,13,14).
What are the key properties of N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide?
N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide has a molecular weight of 284.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-3-yl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 154765756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).