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

C20H21F3N2O5S — CID 172768928

IUPAC3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
SMILESCOC(=O)c1ccc(CC(C)N2CC(c3nc(C(F)(F)F)sc3C)OC2C(=O)O)cc1
InChIInChI=1S/C20H21F3N2O5S/c1-10(8-12-4-6-13(7-5-12)18(28)29-3)25-9-14(30-16(25)17(26)27)15-11(2)31-19(24-15)20(21,22)23/h4-7,10,14,16H,8-9H2,1-3H3,(H,26,27)
InChIKeyMRNGDHCLDKEWIK-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.67
Rot. Bonds6

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

3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid (PubChem CID 172768928) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
PubChem CID172768928
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid
SMILESCOC(=O)c1ccc(CC(C)N2CC(c3nc(C(F)(F)F)sc3C)OC2C(=O)O)cc1
InChIInChI=1S/C20H21F3N2O5S/c1-10(8-12-4-6-13(7-5-12)18(28)29-3)25-9-14(30-16(25)17(26)27)15-11(2)31-19(24-15)20(21,22)23/h4-7,10,14,16H,8-9H2,1-3H3,(H,26,27)
InChIKeyMRNGDHCLDKEWIK-UHFFFAOYSA-N
XLogP3.67
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
CID 70440233
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[2-(4-chloropyrazol-1-yl)propyl]benzoate
CID 132941857
(4-methoxycarbonylphenyl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469399
methyl (2R)-3-[(2S)-4-[4-(dimethylcarbamoyl)phenyl]butan-2-yl]-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 70392778
methyl 4-[[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
CID 15376227
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The IUPAC name of 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid (CID 172768928) is 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid is COC(=O)c1ccc(CC(C)N2CC(c3nc(C(F)(F)F)sc3C)OC2C(=O)O)cc1.
What is the InChIKey of 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
The InChIKey is MRNGDHCLDKEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-10(8-12-4-6-13(7-5-12)18(28)29-3)25-9-14(30-16(25)17(26)27)15-11(2)31-19(24-15)20(21,22)23/h4-7,10,14,16H,8-9H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid?
3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid has a molecular weight of 458.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxycarbonylphenyl)propan-2-yl]-5-[5-methyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 172768928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).