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

C21H18N2O6S2 — CID 43862403

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

2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862403) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 43862403
• Molecular Formula: C21H18N2O6S2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.06
• IUPAC Name: 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1cccc(C(=O)NN2C(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)SC2=S)c1
• InChI: InChI=1S/C21H18N2O6S2/c1-12(20(26)27)29-16-8-3-5-13(9-16)10-17-19(25)23(21(30)31-17)22-18(24)14-6-4-7-15(11-14)28-2/h3-12H,1-2H3,(H,22,24)(H,26,27)/b17-10+
• InChIKey: SVQNZRAZYQPEBA-LICLKQGHSA-N
• XLogP: 3.09
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862403) is 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cccc(C(=O)NN2C(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)SC2=S)c1.

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

The InChIKey is SVQNZRAZYQPEBA-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-12(20(26)27)29-16-8-3-5-13(9-16)10-17-19(25)23(21(30)31-17)22-18(24)14-6-4-7-15(11-14)28-2/h3-12H,1-2H3,(H,22,24)(H,26,27)/b17-10+.

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

2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).