4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide

C20H17N3O2S3 — CID 25044423

IUPAC4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(SCc4ccccn4)sc3c2)cc1
InChIInChI=1S/C20H17N3O2S3/c1-14-5-8-17(9-6-14)28(24,25)23-15-7-10-18-19(12-15)27-20(22-18)26-13-16-4-2-3-11-21-16/h2-12,23H,13H2,1H3
InChIKeyYQQYICVAPPGDJJ-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.09
Rot. Bonds6

About 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide

4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide (PubChem CID 25044423) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
PubChem CID25044423
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC Name4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(SCc4ccccn4)sc3c2)cc1
InChIInChI=1S/C20H17N3O2S3/c1-14-5-8-17(9-6-14)28(24,25)23-15-7-10-18-19(12-15)27-20(22-18)26-13-16-4-2-3-11-21-16/h2-12,23H,13H2,1H3
InChIKeyYQQYICVAPPGDJJ-UHFFFAOYSA-N
XLogP5.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-methylbenzenesulfonamide
CID 52782034
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
4-fluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 83280704
4-methyl-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784217
4-methyl-N-(4-pyridin-2-ylphenyl)benzenesulfonamide
CID 169370373
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide (CID 25044423) is 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCc4ccccn4)sc3c2)cc1.
What is the InChIKey of 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
The InChIKey is YQQYICVAPPGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3/c1-14-5-8-17(9-6-14)28(24,25)23-15-7-10-18-19(12-15)27-20(22-18)26-13-16-4-2-3-11-21-16/h2-12,23H,13H2,1H3.
What are the key properties of 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide?
4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide has a molecular weight of 427.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 25044423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).