3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

C25H22F3N3O2S — CID 46500709

IUPAC3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyZZUDOOASJOIYMJ-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.69
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 46500709) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID46500709
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyZZUDOOASJOIYMJ-UHFFFAOYSA-N
XLogP5.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 46500709) is 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is ZZUDOOASJOIYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-23(2)12-17-20(18(32)13-23)24(25(26,27)28,21(33)31(17)14-15-8-4-3-5-9-15)30-22-29-16-10-6-7-11-19(16)34-22/h3-11H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 485.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 46500709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).