2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C12H10N2O4S2 — CID 72731731

About 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 72731731) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 72731731
• Molecular Formula: C12H10N2O4S2
• Molecular Weight: 310.36 g/mol
• Exact Mass: 310.01
• IUPAC Name: 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• SMILES: NN1C(=O)C(=Cc2ccc(OCC(=O)O)cc2)SC1=S
• InChI: InChI=1S/C12H10N2O4S2/c13-14-11(17)9(20-12(14)19)5-7-1-3-8(4-2-7)18-6-10(15)16/h1-5H,6,13H2,(H,15,16)
• InChIKey: MNAVCNCKEUJBTO-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.36
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 72731731) is 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is NN1C(=O)C(=Cc2ccc(OCC(=O)O)cc2)SC1=S.

What is the InChIKey of 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The InChIKey is MNAVCNCKEUJBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c13-14-11(17)9(20-12(14)19)5-7-1-3-8(4-2-7)18-6-10(15)16/h1-5H,6,13H2,(H,15,16).

What are the key properties of 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 310.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 72731731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).