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

C21H12F4N2OS — CID 2349256

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESO=C(c1ccccc1C(F)(F)F)N(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H12F4N2OS/c22-13-9-11-14(12-10-13)27(20-26-17-7-3-4-8-18(17)29-20)19(28)15-5-1-2-6-16(15)21(23,24)25/h1-12H
InChIKeyDXCPMEPBROONIV-UHFFFAOYSA-N
MW416.40 g/mol
LogP6.43
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 2349256) has the molecular formula C21H12F4N2OS and a molecular weight of 416.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID2349256
Molecular FormulaC21H12F4N2OS
Molecular Weight416.40 g/mol
Exact Mass416.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESO=C(c1ccccc1C(F)(F)F)N(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H12F4N2OS/c22-13-9-11-14(12-10-13)27(20-26-17-7-3-4-8-18(17)29-20)19(28)15-5-1-2-6-16(15)21(23,24)25/h1-12H
InChIKeyDXCPMEPBROONIV-UHFFFAOYSA-N
XLogP6.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(3,4-dimethoxyphenyl)-2,4-bis(trifluoromethyl)benzamide
CID 11364492
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
N-(1,3-benzothiazol-2-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 2796979
N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
CID 4252029
N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2555158
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 5061561
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 11419624
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657044
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)acetamide
CID 2573049

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 2349256) is N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is O=C(c1ccccc1C(F)(F)F)N(c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is DXCPMEPBROONIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2OS/c22-13-9-11-14(12-10-13)27(20-26-17-7-3-4-8-18(17)29-20)19(28)15-5-1-2-6-16(15)21(23,24)25/h1-12H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 2349256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).