N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

C17H13F3N2OS — CID 3386091

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc2c1C
InChIInChI=1S/C17H13F3N2OS/c1-9-6-7-13-14(10(9)2)21-16(24-13)22-15(23)11-4-3-5-12(8-11)17(18,19)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyJVZWBDHRAZTRBN-UHFFFAOYSA-N
MW350.37 g/mol
LogP5.18
Rot. Bonds2

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 3386091) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID3386091
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc2c1C
InChIInChI=1S/C17H13F3N2OS/c1-9-6-7-13-14(10(9)2)21-16(24-13)22-15(23)11-4-3-5-12(8-11)17(18,19)20/h3-8H,1-2H3,(H,21,22,23)
InChIKeyJVZWBDHRAZTRBN-UHFFFAOYSA-N
XLogP5.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 121082978
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 7192788
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853093
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
2,6-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 35591092
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 43990025
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 3386091) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is Cc1ccc2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is JVZWBDHRAZTRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-9-6-7-13-14(10(9)2)21-16(24-13)22-15(23)11-4-3-5-12(8-11)17(18,19)20/h3-8H,1-2H3,(H,21,22,23).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 350.37 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).