3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C13H14ClNO4S — CID 43359196

IUPAC3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H14ClNO4S/c1-8(19-10-4-2-3-9(14)5-10)12(16)15-7-20-6-11(15)13(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18)
InChIKeyHIJZRLBLHDQGFZ-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359196) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359196
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C13H14ClNO4S/c1-8(19-10-4-2-3-9(14)5-10)12(16)15-7-20-6-11(15)13(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18)
InChIKeyHIJZRLBLHDQGFZ-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775203
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
3-[(3-chlorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62533279
4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979943
(4R)-3-[2-(3-propan-2-ylphenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143315
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359196) is 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(Oc1cccc(Cl)c1)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HIJZRLBLHDQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-8(19-10-4-2-3-9(14)5-10)12(16)15-7-20-6-11(15)13(17)18/h2-5,8,11H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).