(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid

C15H13FN4O2S — CID 122059827

IUPAC(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nn2cc(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C15H13FN4O2S/c16-10-5-3-9(4-6-10)11-8-20-14(17-11)23-15(18-20)19-7-1-2-12(19)13(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)/t12-/m0/s1
InChIKeyWSYGEGDTIZTHHE-LBPRGKRZSA-N
MW332.36 g/mol
LogP2.65
Rot. Bonds3

About (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122059827) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID122059827
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nn2cc(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C15H13FN4O2S/c16-10-5-3-9(4-6-10)11-8-20-14(17-11)23-15(18-20)19-7-1-2-12(19)13(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)/t12-/m0/s1
InChIKeyWSYGEGDTIZTHHE-LBPRGKRZSA-N
XLogP2.65
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid (CID 122059827) is (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1nn2cc(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is WSYGEGDTIZTHHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-10-5-3-9(4-6-10)11-8-20-14(17-11)23-15(18-20)19-7-1-2-12(19)13(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).