2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole

C19H20F3N3S — CID 92919052

IUPAC2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)[C@@H]1CCCc2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c21
InChIInChI=1S/C19H20F3N3S/c1-18(2,3)12-8-6-7-11-15(12)25(24-16(11)19(20,21)22)17-23-13-9-4-5-10-14(13)26-17/h4-5,9-10,12H,6-8H2,1-3H3/t12-/m1/s1
InChIKeyVDLLUXUCASQBQN-GFCCVEGCSA-N
MW379.45 g/mol
LogP5.97
Rot. Bonds1

About 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole

2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole (PubChem CID 92919052) has the molecular formula C19H20F3N3S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole
PubChem CID92919052
Molecular FormulaC19H20F3N3S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)[C@@H]1CCCc2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c21
InChIInChI=1S/C19H20F3N3S/c1-18(2,3)12-8-6-7-11-15(12)25(24-16(11)19(20,21)22)17-23-13-9-4-5-10-14(13)26-17/h4-5,9-10,12H,6-8H2,1-3H3/t12-/m1/s1
InChIKeyVDLLUXUCASQBQN-GFCCVEGCSA-N
XLogP5.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole (CID 92919052) is 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole is CC(C)(C)[C@@H]1CCCc2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c21.
What is the InChIKey of 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole?
The InChIKey is VDLLUXUCASQBQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F3N3S/c1-18(2,3)12-8-6-7-11-15(12)25(24-16(11)19(20,21)22)17-23-13-9-4-5-10-14(13)26-17/h4-5,9-10,12H,6-8H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole?
2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole has a molecular weight of 379.45 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 92919052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).