N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C13H13N3O3S2 — CID 164692792

IUPACN-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1cccc2ncsc12
InChIInChI=1S/C13H13N3O3S2/c1-8-13(9(2)19-16-8)21(17,18)15-6-10-4-3-5-11-12(10)20-7-14-11/h3-5,7,15H,6H2,1-2H3
InChIKeyCTPJYSJOTGLLTD-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.38
Rot. Bonds4

About N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 164692792) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID164692792
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1cccc2ncsc12
InChIInChI=1S/C13H13N3O3S2/c1-8-13(9(2)19-16-8)21(17,18)15-6-10-4-3-5-11-12(10)20-7-14-11/h3-5,7,15H,6H2,1-2H3
InChIKeyCTPJYSJOTGLLTD-UHFFFAOYSA-N
XLogP2.38
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3238779
3,5-dimethyl-N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-1,2-oxazole-4-sulfonamide
CID 110730460
N-[(2-ethoxy-3-pyridinyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35389987
7-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1,3-benzothiazole
CID 164690285
3,5-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide
CID 51089443
3,5-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 24556296
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3387315
N-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35606688
3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 3863030
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 28536639
3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 110734385
3,5-dimethyl-N-[(6-phenylpyrimidin-4-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 122262152

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 164692792) is N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCc1cccc2ncsc12.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is CTPJYSJOTGLLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-13(9(2)19-16-8)21(17,18)15-6-10-4-3-5-11-12(10)20-7-14-11/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 323.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 164692792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).