2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C19H17F3N2O3S2 — CID 154999148

IUPAC2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)N1c2ccc(C)cc2CC1c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)24-15-6-4-11(2)8-12(15)9-16(24)18-23-14-10-13(28-19(20,21)22)5-7-17(14)27-18/h4-8,10,16H,3,9H2,1-2H3
InChIKeyRZDAXSZTOBICSW-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.20
Rot. Bonds4

About 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 154999148) has the molecular formula C19H17F3N2O3S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID154999148
Molecular FormulaC19H17F3N2O3S2
Molecular Weight442.48 g/mol
Exact Mass442.06
IUPAC Name2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)N1c2ccc(C)cc2CC1c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)24-15-6-4-11(2)8-12(15)9-16(24)18-23-14-10-13(28-19(20,21)22)5-7-17(14)27-18/h4-8,10,16H,3,9H2,1-2H3
InChIKeyRZDAXSZTOBICSW-UHFFFAOYSA-N
XLogP5.20
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 154999148) is 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCS(=O)(=O)N1c2ccc(C)cc2CC1c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is RZDAXSZTOBICSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S2/c1-3-29(25,26)24-15-6-4-11(2)8-12(15)9-16(24)18-23-14-10-13(28-19(20,21)22)5-7-17(14)27-18/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 442.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonyl-5-methyl-2,3-dihydroindol-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 154999148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).