(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C18H20N2O4S — CID 119370974

IUPAC(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-24-13-8-6-12(7-9-13)16-19-11(2)15(25-16)17(21)20-10-4-5-14(20)18(22)23/h6-9,14H,3-5,10H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyFQFBTDTXSNMRNJ-CQSZACIVSA-N
MW360.44 g/mol
LogP3.21
Rot. Bonds5

About (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119370974) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119370974
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-24-13-8-6-12(7-9-13)16-19-11(2)15(25-16)17(21)20-10-4-5-14(20)18(22)23/h6-9,14H,3-5,10H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyFQFBTDTXSNMRNJ-CQSZACIVSA-N
XLogP3.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648772
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
1-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355418
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918432

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119370974) is (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3C(=O)O)s2)cc1.
What is the InChIKey of (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQFBTDTXSNMRNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-24-13-8-6-12(7-9-13)16-19-11(2)15(25-16)17(21)20-10-4-5-14(20)18(22)23/h6-9,14H,3-5,10H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).