(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C13H12N2O4S — CID 124703697

IUPAC(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2csc(-c3ccoc3)n2)C1
InChIInChI=1S/C13H12N2O4S/c16-12(15-3-1-8(5-15)13(17)18)10-7-20-11(14-10)9-2-4-19-6-9/h2,4,6-8H,1,3,5H2,(H,17,18)/t8-/m0/s1
InChIKeySBKHPWHCUGDIQB-QMMMGPOBSA-N
MW292.32 g/mol
LogP1.95
Rot. Bonds3

About (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703697) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703697
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2csc(-c3ccoc3)n2)C1
InChIInChI=1S/C13H12N2O4S/c16-12(15-3-1-8(5-15)13(17)18)10-7-20-11(14-10)9-2-4-19-6-9/h2,4,6-8H,1,3,5H2,(H,17,18)/t8-/m0/s1
InChIKeySBKHPWHCUGDIQB-QMMMGPOBSA-N
XLogP1.95
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 119125746
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[2-(furan-3-yl)-1,3-thiazol-4-yl]-[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 124776574
[4-(aminomethyl)piperidin-1-yl]-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119424072
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
1,4-diazepan-1-yl-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone
CID 119418759
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166599
1-(1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032522

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703697) is (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2csc(-c3ccoc3)n2)C1.
What is the InChIKey of (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SBKHPWHCUGDIQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-12(15-3-1-8(5-15)13(17)18)10-7-20-11(14-10)9-2-4-19-6-9/h2,4,6-8H,1,3,5H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).