2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

C20H21F3N2O4S — CID 23549369

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(C)n1
InChIInChI=1S/C20H21F3N2O4S/c1-4-6-11-8-13-16(29-25-18(13)20(21,22)23)12(7-5-2)15(11)28-17(19(26)27)14-9-30-10(3)24-14/h8-9,17H,4-7H2,1-3H3,(H,26,27)
InChIKeyLODNEFONXHOSMZ-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.72
Rot. Bonds8

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 23549369) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
PubChem CID23549369
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(C)n1
InChIInChI=1S/C20H21F3N2O4S/c1-4-6-11-8-13-16(29-25-18(13)20(21,22)23)12(7-5-2)15(11)28-17(19(26)27)14-9-30-10(3)24-14/h8-9,17H,4-7H2,1-3H3,(H,26,27)
InChIKeyLODNEFONXHOSMZ-UHFFFAOYSA-N
XLogP5.72
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (CID 23549369) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(C)n1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is LODNEFONXHOSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-4-6-11-8-13-16(29-25-18(13)20(21,22)23)12(7-5-2)15(11)28-17(19(26)27)14-9-30-10(3)24-14/h8-9,17H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 442.46 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 23549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).