2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid

C10H7N3O5S2 — CID 5263562

About 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 5263562) has the molecular formula C10H7N3O5S2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 5263562
• Molecular Formula: C10H7N3O5S2
• Molecular Weight: 313.32 g/mol
• Exact Mass: 312.98
• IUPAC Name: 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)SC(=CC(=O)Nc2nccs2)C1=O
• InChI: InChI=1S/C10H7N3O5S2/c14-6(12-9-11-1-2-19-9)3-5-8(17)13(4-7(15)16)10(18)20-5/h1-3H,4H2,(H,15,16)(H,11,12,14)
• InChIKey: ZOLIGISMDDJLBT-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.32
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 5263562) is 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=CC(=O)Nc2nccs2)C1=O.

What is the InChIKey of 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ZOLIGISMDDJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5S2/c14-6(12-9-11-1-2-19-9)3-5-8(17)13(4-7(15)16)10(18)20-5/h1-3H,4H2,(H,15,16)(H,11,12,14).

What are the key properties of 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 313.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 5263562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).