3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide

C18H17N3O6S3 — CID 50839648

IUPAC3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2s1
InChIInChI=1S/C18H17N3O6S3/c1-3-8-29(23,24)17-19-13-6-4-11(9-16(13)28-17)20-30(25,26)12-5-7-14-15(10-12)27-18(22)21(14)2/h4-7,9-10,20H,3,8H2,1-2H3
InChIKeyCHRZQTZODWGRKU-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.73
Rot. Bonds6

About 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 50839648) has the molecular formula C18H17N3O6S3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID50839648
Molecular FormulaC18H17N3O6S3
Molecular Weight467.55 g/mol
Exact Mass467.03
IUPAC Name3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2s1
InChIInChI=1S/C18H17N3O6S3/c1-3-8-29(23,24)17-19-13-6-4-11(9-16(13)28-17)20-30(25,26)12-5-7-14-15(10-12)27-18(22)21(14)2/h4-7,9-10,20H,3,8H2,1-2H3
InChIKeyCHRZQTZODWGRKU-UHFFFAOYSA-N
XLogP2.73
TPSA128.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,2-benzothiazol-5-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 99831804
N-(1,3-benzoxazol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110728965
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 50839904
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
3-methyl-N-(2-methyl-4-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110756901
N,N-diethyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzamide
CID 30713736
N-(1H-indol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110730877
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962046

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide (CID 50839648) is 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide is CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2s1.
What is the InChIKey of 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CHRZQTZODWGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S3/c1-3-8-29(23,24)17-19-13-6-4-11(9-16(13)28-17)20-30(25,26)12-5-7-14-15(10-12)27-18(22)21(14)2/h4-7,9-10,20H,3,8H2,1-2H3.
What are the key properties of 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide?
3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 50839648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).