3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole

C16H16N2O2S3 — CID 174831348

IUPAC3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1S(=O)(=O)C1Sc2ccccc2N1C
InChIInChI=1S/C16H16N2O2S3/c1-17-11-7-3-5-9-13(11)21-15(17)23(19,20)16-18(2)12-8-4-6-10-14(12)22-16/h3-10,15-16H,1-2H3
InChIKeyRIYMZHGVCOPVNJ-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.45
Rot. Bonds2

About 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole

3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole (PubChem CID 174831348) has the molecular formula C16H16N2O2S3 and a molecular weight of 364.52 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
PubChem CID174831348
Molecular FormulaC16H16N2O2S3
Molecular Weight364.52 g/mol
Exact Mass364.04
IUPAC Name3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
SMILESCN1c2ccccc2SC1S(=O)(=O)C1Sc2ccccc2N1C
InChIInChI=1S/C16H16N2O2S3/c1-17-11-7-3-5-9-13(11)21-15(17)23(19,20)16-18(2)12-8-4-6-10-14(12)22-16/h3-10,15-16H,1-2H3
InChIKeyRIYMZHGVCOPVNJ-UHFFFAOYSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole (CID 174831348) is 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole is CN1c2ccccc2SC1S(=O)(=O)C1Sc2ccccc2N1C.
What is the InChIKey of 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole?
The InChIKey is RIYMZHGVCOPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S3/c1-17-11-7-3-5-9-13(11)21-15(17)23(19,20)16-18(2)12-8-4-6-10-14(12)22-16/h3-10,15-16H,1-2H3.
What are the key properties of 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole?
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole has a molecular weight of 364.52 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole is sourced from PubChem (CID 174831348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).