4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid

C20H23ClN2O4S — CID 124982438

IUPAC4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@H]1c1nc(COc2ccccc2Cl)c(C(=O)O)s1
InChIInChI=1S/C20H23ClN2O4S/c1-2-3-10-17(24)23-11-6-8-15(23)19-22-14(18(28-19)20(25)26)12-27-16-9-5-4-7-13(16)21/h4-5,7,9,15H,2-3,6,8,10-12H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMXAHJFVAKMEQFZ-HNNXBMFYSA-N
MW422.93 g/mol
LogP4.93
Rot. Bonds8

About 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid

4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 124982438) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID124982438
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@H]1c1nc(COc2ccccc2Cl)c(C(=O)O)s1
InChIInChI=1S/C20H23ClN2O4S/c1-2-3-10-17(24)23-11-6-8-15(23)19-22-14(18(28-19)20(25)26)12-27-16-9-5-4-7-13(16)21/h4-5,7,9,15H,2-3,6,8,10-12H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMXAHJFVAKMEQFZ-HNNXBMFYSA-N
XLogP4.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 124970239
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 124972186
2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124984796
2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110166565
4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97255879
6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid
CID 125022445
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 60620932
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid (CID 124982438) is 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid is CCCCC(=O)N1CCC[C@H]1c1nc(COc2ccccc2Cl)c(C(=O)O)s1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MXAHJFVAKMEQFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-3-10-17(24)23-11-6-8-15(23)19-22-14(18(28-19)20(25)26)12-27-16-9-5-4-7-13(16)21/h4-5,7,9,15H,2-3,6,8,10-12H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid?
4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 422.93 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 124982438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).