N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

C18H18N2O3S2 — CID 7579392

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-4-25(22,23)14-7-5-13(6-8-14)17(21)20-18-19-16-12(3)9-11(2)10-15(16)24-18/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKeyZXOOZRWOUKPBHJ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.96
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (PubChem CID 7579392) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
PubChem CID7579392
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-4-25(22,23)14-7-5-13(6-8-14)17(21)20-18-19-16-12(3)9-11(2)10-15(16)24-18/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKeyZXOOZRWOUKPBHJ-UHFFFAOYSA-N
XLogP3.96
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 5072924
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 26264447
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35999033

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (CID 7579392) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The InChIKey is ZXOOZRWOUKPBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-4-25(22,23)14-7-5-13(6-8-14)17(21)20-18-19-16-12(3)9-11(2)10-15(16)24-18/h5-10H,4H2,1-3H3,(H,19,20,21).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide has a molecular weight of 374.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 7579392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).