3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide

C16H19N3O3S3 — CID 50839756

IUPAC3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2nc(SCC(C)C)sc2c1
InChIInChI=1S/C16H19N3O3S3/c1-9(2)8-23-16-17-13-6-5-12(7-14(13)24-16)19-25(20,21)15-10(3)18-22-11(15)4/h5-7,9,19H,8H2,1-4H3
InChIKeyBGJNTPOXWFVOMZ-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.45
Rot. Bonds6

About 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide (PubChem CID 50839756) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide
PubChem CID50839756
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Name3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2nc(SCC(C)C)sc2c1
InChIInChI=1S/C16H19N3O3S3/c1-9(2)8-23-16-17-13-6-5-12(7-14(13)24-16)19-25(20,21)15-10(3)18-22-11(15)4/h5-7,9,19H,8H2,1-4H3
InChIKeyBGJNTPOXWFVOMZ-UHFFFAOYSA-N
XLogP4.45
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-4-sulfonamide
CID 9116131
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 25048261
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3,5-dimethyl-N-[4-(propan-2-ylamino)phenyl]-1,2-oxazole-4-sulfonamide
CID 112979926
N-(4-ethylsulfanylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110778642
3,5-dimethyl-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)-1,2-oxazole-4-sulfonamide
CID 110779365
3,5-dimethyl-N-(1-propan-2-ylbenzimidazol-5-yl)-1,2-oxazole-4-sulfonamide
CID 110779168
3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide (CID 50839756) is 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ccc2nc(SCC(C)C)sc2c1.
What is the InChIKey of 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide?
The InChIKey is BGJNTPOXWFVOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-9(2)8-23-16-17-13-6-5-12(7-14(13)24-16)19-25(20,21)15-10(3)18-22-11(15)4/h5-7,9,19H,8H2,1-4H3.
What are the key properties of 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide has a molecular weight of 397.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 50839756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).