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

C12H12N2O3S2 — CID 154785487

IUPACN-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide
SMILESC=CS(=O)(=O)CCC(=O)Nc1nsc2ccccc12
InChIInChI=1S/C12H12N2O3S2/c1-2-19(16,17)8-7-11(15)13-12-9-5-3-4-6-10(9)18-14-12/h2-6H,1,7-8H2,(H,13,14,15)
InChIKeyXHPQPRNAGSSDOR-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.18
Rot. Bonds5

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

N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide (PubChem CID 154785487) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide
PubChem CID154785487
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC NameN-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide
SMILESC=CS(=O)(=O)CCC(=O)Nc1nsc2ccccc12
InChIInChI=1S/C12H12N2O3S2/c1-2-19(16,17)8-7-11(15)13-12-9-5-3-4-6-10(9)18-14-12/h2-6H,1,7-8H2,(H,13,14,15)
InChIKeyXHPQPRNAGSSDOR-UHFFFAOYSA-N
XLogP2.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide?
The IUPAC name of N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide (CID 154785487) is N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide.
What is the SMILES notation for N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide?
The canonical SMILES for N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide is C=CS(=O)(=O)CCC(=O)Nc1nsc2ccccc12.
What is the InChIKey of N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide?
The InChIKey is XHPQPRNAGSSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-2-19(16,17)8-7-11(15)13-12-9-5-3-4-6-10(9)18-14-12/h2-6H,1,7-8H2,(H,13,14,15).
What are the key properties of N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide?
N-(1,2-benzothiazol-3-yl)-3-ethenylsulfonylpropanamide has a molecular weight of 296.37 g/mol, XLogP of 2.18, 5 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-ethenylsulfonylpropanamide is sourced from PubChem (CID 154785487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).