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

C24H21F3N4O2S — CID 4264468

IUPAC3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2S/c1-22(2)10-16-19(17(32)11-22)23(24(25,26)27,20(33)31(16)13-14-6-5-9-28-12-14)30-21-29-15-7-3-4-8-18(15)34-21/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)
InChIKeyOSMFHVVDYDTGKM-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.09
Rot. Bonds4

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

3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 4264468) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID4264468
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2S/c1-22(2)10-16-19(17(32)11-22)23(24(25,26)27,20(33)31(16)13-14-6-5-9-28-12-14)30-21-29-15-7-3-4-8-18(15)34-21/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)
InChIKeyOSMFHVVDYDTGKM-UHFFFAOYSA-N
XLogP5.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 4264468) is 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is OSMFHVVDYDTGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-22(2)10-16-19(17(32)11-22)23(24(25,26)27,20(33)31(16)13-14-6-5-9-28-12-14)30-21-29-15-7-3-4-8-18(15)34-21/h3-9,12H,10-11,13H2,1-2H3,(H,29,30).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 486.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-6,6-dimethyl-1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 4264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).