(3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol

C21H15ClF3N3OS — CID 92525400

About (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol

(3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol (PubChem CID 92525400) has the molecular formula C21H15ClF3N3OS and a molecular weight of 449.89 g/mol. Its IUPAC name is (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol.

Molecular Properties

• Compound Name: (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
• PubChem CID: 92525400
• Molecular Formula: C21H15ClF3N3OS
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.06
• IUPAC Name: (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
• SMILES: O[C@]1(C(F)(F)F)[C@@H]2CCc3ccccc3C2=NN1c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C21H15ClF3N3OS/c22-14-8-5-13(6-9-14)17-11-30-19(26-17)28-20(29,21(23,24)25)16-10-7-12-3-1-2-4-15(12)18(16)27-28/h1-6,8-9,11,16,29H,7,10H2/t16-,20+/m1/s1
• InChIKey: PEAWIEYQMCERBF-UZLBHIALSA-N
• XLogP: 5.50
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?

The IUPAC name of (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol (CID 92525400) is (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol.

What is the SMILES notation for (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?

The canonical SMILES for (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol is O[C@]1(C(F)(F)F)[C@@H]2CCc3ccccc3C2=NN1c1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?

The InChIKey is PEAWIEYQMCERBF-UZLBHIALSA-N. The full InChI is InChI=1S/C21H15ClF3N3OS/c22-14-8-5-13(6-9-14)17-11-30-19(26-17)28-20(29,21(23,24)25)16-10-7-12-3-1-2-4-15(12)18(16)27-28/h1-6,8-9,11,16,29H,7,10H2/t16-,20+/m1/s1.

What are the key properties of (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?

(3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol has a molecular weight of 449.89 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol is sourced from PubChem (CID 92525400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).