3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid

C19H21N3O3S — CID 72853332

IUPAC3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)CC3=CSC4=NCCN34)C2)c1
InChIInChI=1S/C19H21N3O3S/c23-17(10-16-12-26-19-20-5-7-22(16)19)21-6-4-14(11-21)8-13-2-1-3-15(9-13)18(24)25/h1-3,9,12,14H,4-8,10-11H2,(H,24,25)
InChIKeyRGCDBLWJXXQPEF-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.43
Rot. Bonds5

About 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 72853332) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID72853332
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)CC3=CSC4=NCCN34)C2)c1
InChIInChI=1S/C19H21N3O3S/c23-17(10-16-12-26-19-20-5-7-22(16)19)21-6-4-14(11-21)8-13-2-1-3-15(9-13)18(24)25/h1-3,9,12,14H,4-8,10-11H2,(H,24,25)
InChIKeyRGCDBLWJXXQPEF-UHFFFAOYSA-N
XLogP2.43
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 118771094
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
CID 72918286
3-[[1-[(2-chlorophenyl)carbamoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56882018
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 118788141
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
3-[[(3R)-1-[2-[cyclopentyl(methyl)amino]acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95728061
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
3-[[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56890617
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 72853332) is 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2CCN(C(=O)CC3=CSC4=NCCN34)C2)c1.
What is the InChIKey of 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is RGCDBLWJXXQPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-17(10-16-12-26-19-20-5-7-22(16)19)21-6-4-14(11-21)8-13-2-1-3-15(9-13)18(24)25/h1-3,9,12,14H,4-8,10-11H2,(H,24,25).
What are the key properties of 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 371.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 72853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).