1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C14H16N2O5S — CID 53499513

IUPAC1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(N3CCCS3(=O)=O)cc2)C1
InChIInChI=1S/C14H16N2O5S/c17-13-8-10(14(18)19)9-15(13)11-2-4-12(5-3-11)16-6-1-7-22(16,20)21/h2-5,10H,1,6-9H2,(H,18,19)
InChIKeyJBZIFVFBXIZKEC-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.66
Rot. Bonds3

About 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 53499513) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID53499513
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(N3CCCS3(=O)=O)cc2)C1
InChIInChI=1S/C14H16N2O5S/c17-13-8-10(14(18)19)9-15(13)11-2-4-12(5-3-11)16-6-1-7-22(16,20)21/h2-5,10H,1,6-9H2,(H,18,19)
InChIKeyJBZIFVFBXIZKEC-UHFFFAOYSA-N
XLogP0.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
1-(3-chlorophenyl)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carboxamide
CID 55815204
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
5-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 82500720
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 53499513) is 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(N3CCCS3(=O)=O)cc2)C1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JBZIFVFBXIZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13-8-10(14(18)19)9-15(13)11-2-4-12(5-3-11)16-6-1-7-22(16,20)21/h2-5,10H,1,6-9H2,(H,18,19).
What are the key properties of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 53499513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).