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

C22H20N2O6S2 — CID 43862764

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

2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862764) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43862764
• Molecular Formula: C22H20N2O6S2
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.08
• IUPAC Name: 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O)C(=O)O
• InChI: InChI=1S/C22H20N2O6S2/c1-3-16(21(27)28)30-17-7-5-4-6-14(17)12-18-20(26)24(22(31)32-18)23-19(25)13-8-10-15(29-2)11-9-13/h4-12,16H,3H2,1-2H3,(H,23,25)(H,27,28)/b18-12+
• InChIKey: JOGCPYQAYIXJQG-LDADJPATSA-N
• XLogP: 3.48
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.48
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-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862764) is 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

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

The canonical SMILES for 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O)C(=O)O.

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

The InChIKey is JOGCPYQAYIXJQG-LDADJPATSA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-3-16(21(27)28)30-17-7-5-4-6-14(17)12-18-20(26)24(22(31)32-18)23-19(25)13-8-10-15(29-2)11-9-13/h4-12,16H,3H2,1-2H3,(H,23,25)(H,27,28)/b18-12+.

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

2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 472.54 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).