N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide

C16H11F3N2O2S — CID 17481716

IUPACN-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)8-23-12-4-2-11(3-5-12)21-15(22)10-1-6-13-14(7-10)24-9-20-13/h1-7,9H,8H2,(H,21,22)
InChIKeyUEQSZBIOEYLXJV-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.49
Rot. Bonds4

About N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide

N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 17481716) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID17481716
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC NameN-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)8-23-12-4-2-11(3-5-12)21-15(22)10-1-6-13-14(7-10)24-9-20-13/h1-7,9H,8H2,(H,21,22)
InChIKeyUEQSZBIOEYLXJV-UHFFFAOYSA-N
XLogP4.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,2,2-trifluoroethoxy)phenyl]-2H-benzotriazole-5-carboxamide
CID 17468094
N-(4-cyanophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092315
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 67311851
4-ethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010354
N-(3,4-dipropoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 24643722
N-(1,3-benzothiazol-6-yl)-3-bromo-4-fluorobenzamide
CID 103706835
N-[4-(2-methylpropanoylamino)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55606042
N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
6-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 134010368
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (CID 17481716) is N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)cc1)c1ccc2ncsc2c1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UEQSZBIOEYLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)8-23-12-4-2-11(3-5-12)21-15(22)10-1-6-13-14(7-10)24-9-20-13/h1-7,9H,8H2,(H,21,22).
What are the key properties of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 352.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 17481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).