2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide

C20H22F3N3O2S — CID 25015088

IUPAC2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1C1Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2C1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)19-17-4-1-2-5-18(17)26(24-19)15-7-6-13-10-16(12-14(13)11-15)25-8-3-9-29(25,27)28/h6-7,11,16H,1-5,8-10,12H2
InChIKeyHIYBKJVBBLLWMG-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.27
Rot. Bonds2

About 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide

2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 25015088) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID25015088
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1C1Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2C1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)19-17-4-1-2-5-18(17)26(24-19)15-7-6-13-10-16(12-14(13)11-15)25-8-3-9-29(25,27)28/h6-7,11,16H,1-5,8-10,12H2
InChIKeyHIYBKJVBBLLWMG-UHFFFAOYSA-N
XLogP3.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide (CID 25015088) is 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1C1Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2C1.
What is the InChIKey of 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is HIYBKJVBBLLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c21-20(22,23)19-17-4-1-2-5-18(17)26(24-19)15-7-6-13-10-16(12-14(13)11-15)25-8-3-9-29(25,27)28/h6-7,11,16H,1-5,8-10,12H2.
What are the key properties of 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide?
2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 425.48 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-2,3-dihydro-1H-inden-2-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 25015088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).