2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

C23H20Cl2N2O4S — CID 124972186

IUPAC2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N2O4S/c24-15-5-3-14(4-6-15)12-18-21(23(29)30)32-22(26-18)19-2-1-11-27(19)20(28)13-31-17-9-7-16(25)8-10-17/h3-10,19H,1-2,11-13H2,(H,29,30)/t19-/m1/s1
InChIKeyKBGXHILEHFYAJG-LJQANCHMSA-N
MW491.40 g/mol
LogP5.48
Rot. Bonds7

About 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 124972186) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID124972186
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Name2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N2O4S/c24-15-5-3-14(4-6-15)12-18-21(23(29)30)32-22(26-18)19-2-1-11-27(19)20(28)13-31-17-9-7-16(25)8-10-17/h3-10,19H,1-2,11-13H2,(H,29,30)/t19-/m1/s1
InChIKeyKBGXHILEHFYAJG-LJQANCHMSA-N
XLogP5.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
1-[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 125020215
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 124980046
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 124961639
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 110162063
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 124982438

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 124972186) is 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc([C@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KBGXHILEHFYAJG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c24-15-5-3-14(4-6-15)12-18-21(23(29)30)32-22(26-18)19-2-1-11-27(19)20(28)13-31-17-9-7-16(25)8-10-17/h3-10,19H,1-2,11-13H2,(H,29,30)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 491.40 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 124972186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).