2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide

C17H15ClN2O3S2 — CID 26264447

IUPAC2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)sc2c1
InChIInChI=1S/C17H15ClN2O3S2/c1-9-6-10(2)15-14(7-9)24-17(19-15)20-16(21)12-8-11(25(3,22)23)4-5-13(12)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyPRJZLRNAUSZGKW-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.22
Rot. Bonds3

About 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide

2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide (PubChem CID 26264447) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
PubChem CID26264447
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Name2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)sc2c1
InChIInChI=1S/C17H15ClN2O3S2/c1-9-6-10(2)15-14(7-9)24-17(19-15)20-16(21)12-8-11(25(3,22)23)4-5-13(12)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyPRJZLRNAUSZGKW-UHFFFAOYSA-N
XLogP4.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5218207
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 66483121
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 35769890
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfonylbenzamide
CID 26066333
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide (CID 26264447) is 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide is Cc1cc(C)c2nc(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide?
The InChIKey is PRJZLRNAUSZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-9-6-10(2)15-14(7-9)24-17(19-15)20-16(21)12-8-11(25(3,22)23)4-5-13(12)18/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide?
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide has a molecular weight of 394.91 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 26264447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).