N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide

C13H12N2O4S4 — CID 45269709

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O4S4/c1-22(16,17)8-23(18,19)15-13-9(6-7-20-13)12-14-10-4-2-3-5-11(10)21-12/h2-7,15H,8H2,1H3
InChIKeyXXVIUBNAKXVDHB-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.77
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide (PubChem CID 45269709) has the molecular formula C13H12N2O4S4 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide
PubChem CID45269709
Molecular FormulaC13H12N2O4S4
Molecular Weight388.52 g/mol
Exact Mass387.97
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O4S4/c1-22(16,17)8-23(18,19)15-13-9(6-7-20-13)12-14-10-4-2-3-5-11(10)21-12/h2-7,15H,8H2,1H3
InChIKeyXXVIUBNAKXVDHB-UHFFFAOYSA-N
XLogP2.77
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide (CID 45269709) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1sccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is XXVIUBNAKXVDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S4/c1-22(16,17)8-23(18,19)15-13-9(6-7-20-13)12-14-10-4-2-3-5-11(10)21-12/h2-7,15H,8H2,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 45269709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).