6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole

C11H10N4O2S3 — CID 18708837

IUPAC6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESCc1nc(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n[nH]1
InChIInChI=1S/C11H10N4O2S3/c1-6-12-10(15-14-6)19-11-13-8-4-3-7(20(2,16)17)5-9(8)18-11/h3-5H,1-2H3,(H,12,14,15)
InChIKeyOEUCOQGFRIYGOG-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.28
Rot. Bonds3

About 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole

6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 18708837) has the molecular formula C11H10N4O2S3 and a molecular weight of 326.43 g/mol. Its IUPAC name is 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
PubChem CID18708837
Molecular FormulaC11H10N4O2S3
Molecular Weight326.43 g/mol
Exact Mass326.00
IUPAC Name6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESCc1nc(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n[nH]1
InChIInChI=1S/C11H10N4O2S3/c1-6-12-10(15-14-6)19-11-13-8-4-3-7(20(2,16)17)5-9(8)18-11/h3-5H,1-2H3,(H,12,14,15)
InChIKeyOEUCOQGFRIYGOG-UHFFFAOYSA-N
XLogP2.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (CID 18708837) is 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is Cc1nc(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n[nH]1.
What is the InChIKey of 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is OEUCOQGFRIYGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S3/c1-6-12-10(15-14-6)19-11-13-8-4-3-7(20(2,16)17)5-9(8)18-11/h3-5H,1-2H3,(H,12,14,15).
What are the key properties of 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 326.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18708837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).