3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C18H19FN2O4S — CID 119259249

IUPAC3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(-c2nc(C(=O)N3CCC(F)(C(=O)O)C3)cs2)cc1
InChIInChI=1S/C18H19FN2O4S/c1-2-9-25-13-5-3-12(4-6-13)15-20-14(10-26-15)16(22)21-8-7-18(19,11-21)17(23)24/h3-6,10H,2,7-9,11H2,1H3,(H,23,24)
InChIKeySPKZQBIYXMQOEN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.24
Rot. Bonds6

About 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259249) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119259249
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(-c2nc(C(=O)N3CCC(F)(C(=O)O)C3)cs2)cc1
InChIInChI=1S/C18H19FN2O4S/c1-2-9-25-13-5-3-12(4-6-13)15-20-14(10-26-15)16(22)21-8-7-18(19,11-21)17(23)24/h3-6,10H,2,7-9,11H2,1H3,(H,23,24)
InChIKeySPKZQBIYXMQOEN-UHFFFAOYSA-N
XLogP3.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119251703
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119518780
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119646207
1-[2-(4-propoxyphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543420
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46066040
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46067944
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257964
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 17480273
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119259249) is 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is CCCOc1ccc(-c2nc(C(=O)N3CCC(F)(C(=O)O)C3)cs2)cc1.
What is the InChIKey of 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SPKZQBIYXMQOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-2-9-25-13-5-3-12(4-6-13)15-20-14(10-26-15)16(22)21-8-7-18(19,11-21)17(23)24/h3-6,10H,2,7-9,11H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).