3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

C19H19N7O4S3 — CID 158907306

IUPAC3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2C2=NCN=N2)c2nc(N)sc12
InChIInChI=1S/C19H19N7O4S3/c1-9-2-3-12(15-16(9)31-19(20)25-15)11-4-5-13(32(27,28)10-6-22-7-10)17(33(21,29)30)14(11)18-23-8-24-26-18/h2-5,10,22H,6-8H2,1H3,(H2,20,25)(H2,21,29,30)
InChIKeyJGEZVTISUFAUMF-UHFFFAOYSA-N
MW505.61 g/mol
LogP1.42
Rot. Bonds5

About 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 158907306) has the molecular formula C19H19N7O4S3 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID158907306
Molecular FormulaC19H19N7O4S3
Molecular Weight505.61 g/mol
Exact Mass505.07
IUPAC Name3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2C2=NCN=N2)c2nc(N)sc12
InChIInChI=1S/C19H19N7O4S3/c1-9-2-3-12(15-16(9)31-19(20)25-15)11-4-5-13(32(27,28)10-6-22-7-10)17(33(21,29)30)14(11)18-23-8-24-26-18/h2-5,10,22H,6-8H2,1H3,(H2,20,25)(H2,21,29,30)
InChIKeyJGEZVTISUFAUMF-UHFFFAOYSA-N
XLogP1.42
TPSA182.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 158907306) is 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2C2=NCN=N2)c2nc(N)sc12.
What is the InChIKey of 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is JGEZVTISUFAUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S3/c1-9-2-3-12(15-16(9)31-19(20)25-15)11-4-5-13(32(27,28)10-6-22-7-10)17(33(21,29)30)14(11)18-23-8-24-26-18/h2-5,10,22H,6-8H2,1H3,(H2,20,25)(H2,21,29,30).
What are the key properties of 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 505.61 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 158907306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).