(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

C15H15N3O3S — CID 95128901

IUPAC(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(CCc2csc(-c3cccnc3)n2)C1
InChIInChI=1S/C15H15N3O3S/c19-13-6-11(15(20)21)8-18(13)5-3-12-9-22-14(17-12)10-2-1-4-16-7-10/h1-2,4,7,9,11H,3,5-6,8H2,(H,20,21)/t11-/m0/s1
InChIKeyLVKLVKSGGFSICA-NSHDSACASA-N
MW317.37 g/mol
LogP1.68
Rot. Bonds5

About (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 95128901) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID95128901
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(CCc2csc(-c3cccnc3)n2)C1
InChIInChI=1S/C15H15N3O3S/c19-13-6-11(15(20)21)8-18(13)5-3-12-9-22-14(17-12)10-2-1-4-16-7-10/h1-2,4,7,9,11H,3,5-6,8H2,(H,20,21)/t11-/m0/s1
InChIKeyLVKLVKSGGFSICA-NSHDSACASA-N
XLogP1.68
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[3-(dimethylamino)propyl]-5-oxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108810031
(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
5-oxo-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 50959352
5-oxo-1-propan-2-yl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108770960
5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108770953
4-[2-(1,3-dioxolan-2-yl)ethyl]-2-pyridin-3-yl-1,3-thiazole
CID 18913481
2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 118779413
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 124508095
6-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137256857
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 119064670
methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate
CID 108770958
1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691402

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 95128901) is (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(CCc2csc(-c3cccnc3)n2)C1.
What is the InChIKey of (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LVKLVKSGGFSICA-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-13-6-11(15(20)21)8-18(13)5-3-12-9-22-14(17-12)10-2-1-4-16-7-10/h1-2,4,7,9,11H,3,5-6,8H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).