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

C21H12F4N2OS — CID 162385461

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F4N2OS/c22-14-9-10-16(15(11-14)20-27-17-3-1-2-4-18(17)29-20)26-19(28)12-5-7-13(8-6-12)21(23,24)25/h1-11H,(H,26,28)
InChIKeyBXCBFNKGJRMVBT-UHFFFAOYSA-N
MW416.40 g/mol
LogP6.37
Rot. Bonds3

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

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide (PubChem CID 162385461) has the molecular formula C21H12F4N2OS and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
PubChem CID162385461
Molecular FormulaC21H12F4N2OS
Molecular Weight416.40 g/mol
Exact Mass416.06
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F4N2OS/c22-14-9-10-16(15(11-14)20-27-17-3-1-2-4-18(17)29-20)26-19(28)12-5-7-13(8-6-12)21(23,24)25/h1-11H,(H,26,28)
InChIKeyBXCBFNKGJRMVBT-UHFFFAOYSA-N
XLogP6.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
CID 168854826
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5068021
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111453520
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide (CID 162385461) is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)cc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BXCBFNKGJRMVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2OS/c22-14-9-10-16(15(11-14)20-27-17-3-1-2-4-18(17)29-20)26-19(28)12-5-7-13(8-6-12)21(23,24)25/h1-11H,(H,26,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).