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

C22H18F3N3OS — CID 92525397

IUPAC(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C4c5ccccc5CC[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3OS/c1-13-6-8-15(9-7-13)18-12-30-20(26-18)28-21(29,22(23,24)25)17-11-10-14-4-2-3-5-16(14)19(17)27-28/h2-9,12,17,29H,10-11H2,1H3/t17-,21+/m1/s1
InChIKeySNXRDYREUBKUGY-UTKZUKDTSA-N
MW429.47 g/mol
LogP5.16
Rot. Bonds2

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

(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol (PubChem CID 92525397) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S,3aR)-2-[4-(4-methylphenyl)-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-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
PubChem CID92525397
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Name(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
SMILESCc1ccc(-c2csc(N3N=C4c5ccccc5CC[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3OS/c1-13-6-8-15(9-7-13)18-12-30-20(26-18)28-21(29,22(23,24)25)17-11-10-14-4-2-3-5-16(14)19(17)27-28/h2-9,12,17,29H,10-11H2,1H3/t17-,21+/m1/s1
InChIKeySNXRDYREUBKUGY-UTKZUKDTSA-N
XLogP5.16
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-[4-(4-methylphenyl)-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-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol (CID 92525397) is (3S,3aR)-2-[4-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol is Cc1ccc(-c2csc(N3N=C4c5ccccc5CC[C@H]4[C@]3(O)C(F)(F)F)n2)cc1.
What is the InChIKey of (3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?
The InChIKey is SNXRDYREUBKUGY-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-13-6-8-15(9-7-13)18-12-30-20(26-18)28-21(29,22(23,24)25)17-11-10-14-4-2-3-5-16(14)19(17)27-28/h2-9,12,17,29H,10-11H2,1H3/t17-,21+/m1/s1.
What are the key properties of (3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol?
(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol has a molecular weight of 429.47 g/mol, XLogP of 5.16, 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-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol is sourced from PubChem (CID 92525397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).