1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide

C19H13F3N4O2S — CID 55655843

IUPAC1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)11-28-14-6-7-15-16(8-14)29-18(24-15)25-17(27)12-9-23-26(10-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25,27)
InChIKeyAYINHJJGJJRXHQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.68
Rot. Bonds5

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

1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 55655843) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
PubChem CID55655843
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)11-28-14-6-7-15-16(8-14)29-18(24-15)25-17(27)12-9-23-26(10-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25,27)
InChIKeyAYINHJJGJJRXHQ-UHFFFAOYSA-N
XLogP4.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
CID 39055007
N-[3-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851453
1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 55764150
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
CID 39051458
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 8883299
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide (CID 55655843) is 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide is O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is AYINHJJGJJRXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)11-28-14-6-7-15-16(8-14)29-18(24-15)25-17(27)12-9-23-26(10-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25,27).
What are the key properties of 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide?
1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 418.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 55655843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).