2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

C9H6N2O3S3 — CID 78416913

About 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 78416913) has the molecular formula C9H6N2O3S3 and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 78416913
• Molecular Formula: C9H6N2O3S3
• Molecular Weight: 286.36 g/mol
• Exact Mass: 285.95
• IUPAC Name: 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C(=Cc2nccs2)SC1=S
• InChI: InChI=1S/C9H6N2O3S3/c12-7(13)4-11-8(14)5(17-9(11)15)3-6-10-1-2-16-6/h1-3H,4H2,(H,12,13)
• InChIKey: NXNJQVJDNPNFES-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.36
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (CID 78416913) is 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2nccs2)SC1=S.

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

The InChIKey is NXNJQVJDNPNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S3/c12-7(13)4-11-8(14)5(17-9(11)15)3-6-10-1-2-16-6/h1-3H,4H2,(H,12,13).

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

2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 286.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 78416913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).