1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H12N2O3S2 — CID 119354254

IUPAC1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C13H12N2O3S2/c16-12(15-4-3-8(7-15)13(17)18)10-6-14-11(20-10)9-2-1-5-19-9/h1-2,5-6,8H,3-4,7H2,(H,17,18)
InChIKeyVFSOBEDITOALBY-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.42
Rot. Bonds3

About 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119354254) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119354254
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C13H12N2O3S2/c16-12(15-4-3-8(7-15)13(17)18)10-6-14-11(20-10)9-2-1-5-19-9/h1-2,5-6,8H,3-4,7H2,(H,17,18)
InChIKeyVFSOBEDITOALBY-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 110928448
(3S)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703630
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 95174199
(2S)-1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148770
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122159680
(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 126444333
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
(2-fluorophenyl)-[4-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 86883382
(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125147777
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119354254) is 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cnc(-c3cccs3)s2)C1.
What is the InChIKey of 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VFSOBEDITOALBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-12(15-4-3-8(7-15)13(17)18)10-6-14-11(20-10)9-2-1-5-19-9/h1-2,5-6,8H,3-4,7H2,(H,17,18).
What are the key properties of 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).