1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid

C16H17ClN2O2S — CID 119904916

IUPAC1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H17ClN2O2S/c17-13-3-1-11(2-4-13)7-15-18-14(10-22-15)9-19-6-5-12(8-19)16(20)21/h1-4,10,12H,5-9H2,(H,20,21)
InChIKeySOYBLFDMDJLYFW-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.29
Rot. Bonds5

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

1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904916) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID119904916
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C16H17ClN2O2S/c17-13-3-1-11(2-4-13)7-15-18-14(10-22-15)9-19-6-5-12(8-19)16(20)21/h1-4,10,12H,5-9H2,(H,20,21)
InChIKeySOYBLFDMDJLYFW-UHFFFAOYSA-N
XLogP3.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 86983823
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119906545
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353808
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63031516
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]propan-1-one
CID 83980778
2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153410
[(2R)-2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanol
CID 174594310
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (CID 119904916) is 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SOYBLFDMDJLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-13-3-1-11(2-4-13)7-15-18-14(10-22-15)9-19-6-5-12(8-19)16(20)21/h1-4,10,12H,5-9H2,(H,20,21).
What are the key properties of 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).