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

C22H22N2O7S3 — CID 43862988

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

2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862988) has the molecular formula C22H22N2O7S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43862988
• Molecular Formula: C22H22N2O7S3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC)C(=O)O
• InChI: InChI=1S/C22H22N2O7S3/c1-4-16(21(26)27)31-17-10-7-14(11-18(17)30-3)12-19-20(25)24(22(32)33-19)23-34(28,29)15-8-5-13(2)6-9-15/h5-12,16,23H,4H2,1-3H3,(H,26,27)/b19-12+
• InChIKey: XKXVBFRNAAPOJJ-XDHOZWIPSA-N
• XLogP: 3.34
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862988) is 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

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

The canonical SMILES for 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC)C(=O)O.

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

The InChIKey is XKXVBFRNAAPOJJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22N2O7S3/c1-4-16(21(26)27)31-17-10-7-14(11-18(17)30-3)12-19-20(25)24(22(32)33-19)23-34(28,29)15-8-5-13(2)6-9-15/h5-12,16,23H,4H2,1-3H3,(H,26,27)/b19-12+.

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

2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 522.63 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).