1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C16H14Cl2N2O3S — CID 119356217

IUPAC1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14Cl2N2O3S/c17-9-3-4-11(12(18)6-9)15-19-10(8-24-15)7-14(21)20-5-1-2-13(20)16(22)23/h3-4,6,8,13H,1-2,5,7H2,(H,22,23)
InChIKeyFXKTTXCVJYBKKD-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.73
Rot. Bonds4

About 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356217) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119356217
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14Cl2N2O3S/c17-9-3-4-11(12(18)6-9)15-19-10(8-24-15)7-14(21)20-5-1-2-13(20)16(22)23/h3-4,6,8,13H,1-2,5,7H2,(H,22,23)
InChIKeyFXKTTXCVJYBKKD-UHFFFAOYSA-N
XLogP3.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371423
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119355602
1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 23740363
(2S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-2-carboxylic acid
CID 129415522
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
CID 64558807
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
(2R)-1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 79034814
(3R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125133146
5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158428908
2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 119356217) is 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FXKTTXCVJYBKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c17-9-3-4-11(12(18)6-9)15-19-10(8-24-15)7-14(21)20-5-1-2-13(20)16(22)23/h3-4,6,8,13H,1-2,5,7H2,(H,22,23).
What are the key properties of 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).