N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide

C22H15F3N2OS — CID 168854826

IUPACN-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H15F3N2OS/c1-13-6-11-16(21-27-17-4-2-3-5-19(17)29-21)18(12-13)26-20(28)14-7-9-15(10-8-14)22(23,24)25/h2-12H,1H3,(H,26,28)
InChIKeyQYONKUBAFDCNNL-UHFFFAOYSA-N
MW412.44 g/mol
LogP6.54
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide

N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 168854826) has the molecular formula C22H15F3N2OS and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
PubChem CID168854826
Molecular FormulaC22H15F3N2OS
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H15F3N2OS/c1-13-6-11-16(21-27-17-4-2-3-5-19(17)29-21)18(12-13)26-20(28)14-7-9-15(10-8-14)22(23,24)25/h2-12H,1H3,(H,26,28)
InChIKeyQYONKUBAFDCNNL-UHFFFAOYSA-N
XLogP6.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
CID 162385461
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide (CID 168854826) is N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide is Cc1ccc(-c2nc3ccccc3s2)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is QYONKUBAFDCNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2OS/c1-13-6-11-16(21-27-17-4-2-3-5-19(17)29-21)18(12-13)26-20(28)14-7-9-15(10-8-14)22(23,24)25/h2-12H,1H3,(H,26,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide?
N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 412.44 g/mol, XLogP of 6.54, 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)-5-methylphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 168854826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).