N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide

C19H17F3N2O2S — CID 165390367

IUPACN-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide
SMILESCCCCc1ccc2nc(NC(=O)c3cccc(OC(F)(F)F)c3)sc2c1
InChIInChI=1S/C19H17F3N2O2S/c1-2-3-5-12-8-9-15-16(10-12)27-18(23-15)24-17(25)13-6-4-7-14(11-13)26-19(20,21)22/h4,6-11H,2-3,5H2,1H3,(H,23,24,25)
InChIKeyBHMCEFUDXBQYKP-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.79
Rot. Bonds6

About N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide

N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide (PubChem CID 165390367) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide
PubChem CID165390367
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide
SMILESCCCCc1ccc2nc(NC(=O)c3cccc(OC(F)(F)F)c3)sc2c1
InChIInChI=1S/C19H17F3N2O2S/c1-2-3-5-12-8-9-15-16(10-12)27-18(23-15)24-17(25)13-6-4-7-14(11-13)26-19(20,21)22/h4,6-11H,2-3,5H2,1H3,(H,23,24,25)
InChIKeyBHMCEFUDXBQYKP-UHFFFAOYSA-N
XLogP5.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide (CID 165390367) is N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide is CCCCc1ccc2nc(NC(=O)c3cccc(OC(F)(F)F)c3)sc2c1.
What is the InChIKey of N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide?
The InChIKey is BHMCEFUDXBQYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-2-3-5-12-8-9-15-16(10-12)27-18(23-15)24-17(25)13-6-4-7-14(11-13)26-19(20,21)22/h4,6-11H,2-3,5H2,1H3,(H,23,24,25).
What are the key properties of N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide?
N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide has a molecular weight of 394.42 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-1,3-benzothiazol-2-yl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 165390367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).