2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

C12H11NO4S — CID 666564

IUPAC2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H11NO4S/c14-10(15)6-9-11(16)13(12(17)18-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyXZHWHTSOQTXOTL-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.73
Rot. Bonds4

About 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 666564) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
PubChem CID666564
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H11NO4S/c14-10(15)6-9-11(16)13(12(17)18-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyXZHWHTSOQTXOTL-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid (CID 666564) is 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid is O=C(O)CC1SC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is XZHWHTSOQTXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c14-10(15)6-9-11(16)13(12(17)18-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15).
What are the key properties of 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid?
2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 265.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 666564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).