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

C22H21NO5S2 — CID 43862593

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

2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862593) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 43862593
• Molecular Formula: C22H21NO5S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.09
• IUPAC Name: 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3ccccc3OC(C)C(=O)O)SC2=S)cc1
• InChI: InChI=1S/C22H21NO5S2/c1-14(21(25)26)28-18-6-4-3-5-16(18)13-19-20(24)23(22(29)30-19)12-11-15-7-9-17(27-2)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b19-13+
• InChIKey: VTMCLRMBTOGFNT-CPNJWEJPSA-N
• XLogP: 3.99
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.99
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-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862593) is 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(CCN2C(=O)/C(=C\c3ccccc3OC(C)C(=O)O)SC2=S)cc1.

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

The InChIKey is VTMCLRMBTOGFNT-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-14(21(25)26)28-18-6-4-3-5-16(18)13-19-20(24)23(22(29)30-19)12-11-15-7-9-17(27-2)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b19-13+.

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

2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).