6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole

C10H7N3O2S3 — CID 67089366

IUPAC6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole
SMILESCS(=O)(=O)c1nnc(-c2ccc3cnsc3c2)s1
InChIInChI=1S/C10H7N3O2S3/c1-18(14,15)10-13-12-9(16-10)6-2-3-7-5-11-17-8(7)4-6/h2-5H,1H3
InChIKeyLUJBITDQRIUZRG-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.22
Rot. Bonds2

About 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole

6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole (PubChem CID 67089366) has the molecular formula C10H7N3O2S3 and a molecular weight of 297.39 g/mol. Its IUPAC name is 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole
PubChem CID67089366
Molecular FormulaC10H7N3O2S3
Molecular Weight297.39 g/mol
Exact Mass296.97
IUPAC Name6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole
SMILESCS(=O)(=O)c1nnc(-c2ccc3cnsc3c2)s1
InChIInChI=1S/C10H7N3O2S3/c1-18(14,15)10-13-12-9(16-10)6-2-3-7-5-11-17-8(7)4-6/h2-5H,1H3
InChIKeyLUJBITDQRIUZRG-UHFFFAOYSA-N
XLogP2.22
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole?
The IUPAC name of 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole (CID 67089366) is 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole.
What is the SMILES notation for 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole?
The canonical SMILES for 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole is CS(=O)(=O)c1nnc(-c2ccc3cnsc3c2)s1.
What is the InChIKey of 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole?
The InChIKey is LUJBITDQRIUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S3/c1-18(14,15)10-13-12-9(16-10)6-2-3-7-5-11-17-8(7)4-6/h2-5H,1H3.
What are the key properties of 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole?
6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole has a molecular weight of 297.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole is sourced from PubChem (CID 67089366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).