(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

C16H16F3N3OS — CID 124826915

IUPAC(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESC[C@@H]1CCC2=NN(c3nc4ccccc4s3)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C16H16F3N3OS/c1-9-6-7-11-10(8-9)15(23,16(17,18)19)22(21-11)14-20-12-4-2-3-5-13(12)24-14/h2-5,9-10,23H,6-8H2,1H3/t9-,10+,15+/m1/s1
InChIKeyBAGPJGSPOHTGMQ-FTGAXOIBSA-N
MW355.39 g/mol
LogP4.16
Rot. Bonds1

About (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (PubChem CID 124826915) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.

Molecular Properties

Compound Name(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
PubChem CID124826915
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESC[C@@H]1CCC2=NN(c3nc4ccccc4s3)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C16H16F3N3OS/c1-9-6-7-11-10(8-9)15(23,16(17,18)19)22(21-11)14-20-12-4-2-3-5-13(12)24-14/h2-5,9-10,23H,6-8H2,1H3/t9-,10+,15+/m1/s1
InChIKeyBAGPJGSPOHTGMQ-FTGAXOIBSA-N
XLogP4.16
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol with MolForge

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Related Compounds

1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 93140169
(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
CID 92823839
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(furan-2-yl)methanone
CID 6542780
(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7722017
(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7329520
(3R,3aR,5S)-5-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 92525361
(1S,5R)-9-(1,3-benzothiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 163310507
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The IUPAC name of (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (CID 124826915) is (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.
What is the SMILES notation for (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The canonical SMILES for (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is C[C@@H]1CCC2=NN(c3nc4ccccc4s3)[C@@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The InChIKey is BAGPJGSPOHTGMQ-FTGAXOIBSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c1-9-6-7-11-10(8-9)15(23,16(17,18)19)22(21-11)14-20-12-4-2-3-5-13(12)24-14/h2-5,9-10,23H,6-8H2,1H3/t9-,10+,15+/m1/s1.
What are the key properties of (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol has a molecular weight of 355.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is sourced from PubChem (CID 124826915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).