(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid

C15H20N2O4S — CID 139389854

IUPAC(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1CN(Cc2ccccc2)S(=O)(=O)C1
InChIInChI=1S/C15H20N2O4S/c18-15(19)14-7-4-8-17(14)13-10-16(22(20,21)11-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13?,14-/m0/s1
InChIKeySBKSZAQFVKBVFW-KZUDCZAMSA-N
MW324.40 g/mol
LogP0.75
Rot. Bonds4

About (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 139389854) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID139389854
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1CN(Cc2ccccc2)S(=O)(=O)C1
InChIInChI=1S/C15H20N2O4S/c18-15(19)14-7-4-8-17(14)13-10-16(22(20,21)11-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13?,14-/m0/s1
InChIKeySBKSZAQFVKBVFW-KZUDCZAMSA-N
XLogP0.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid (CID 139389854) is (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C1CN(Cc2ccccc2)S(=O)(=O)C1.
What is the InChIKey of (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is SBKSZAQFVKBVFW-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-15(19)14-7-4-8-17(14)13-10-16(22(20,21)11-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13?,14-/m0/s1.
What are the key properties of (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139389854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).