3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid

C19H21F3N2O4S — CID 172745232

IUPAC3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
SMILESCOc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2(C)C(=O)O)cc1
InChIInChI=1S/C19H21F3N2O4S/c1-11(8-12-4-6-13(27-3)7-5-12)24-9-15(28-18(24,2)17(25)26)14-10-29-16(23-14)19(20,21)22/h4-7,10-11,15H,8-9H2,1-3H3,(H,25,26)
InChIKeyJQARCFZBCPQDLB-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.98
Rot. Bonds6

About 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid

3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid (PubChem CID 172745232) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
PubChem CID172745232
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
SMILESCOc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2(C)C(=O)O)cc1
InChIInChI=1S/C19H21F3N2O4S/c1-11(8-12-4-6-13(27-3)7-5-12)24-9-15(28-18(24,2)17(25)26)14-10-29-16(23-14)19(20,21)22/h4-7,10-11,15H,8-9H2,1-3H3,(H,25,26)
InChIKeyJQARCFZBCPQDLB-UHFFFAOYSA-N
XLogP3.98
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid (CID 172745232) is 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid is COc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2(C)C(=O)O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The InChIKey is JQARCFZBCPQDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-11(8-12-4-6-13(27-3)7-5-12)24-9-15(28-18(24,2)17(25)26)14-10-29-16(23-14)19(20,21)22/h4-7,10-11,15H,8-9H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)propan-2-yl]-2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 172745232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).