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

C20H17ClN2O6S3 — CID 43862260

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

2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862260) has the molecular formula C20H17ClN2O6S3 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43862260
• Molecular Formula: C20H17ClN2O6S3
• Molecular Weight: 513.02 g/mol
• Exact Mass: 511.99
• IUPAC Name: 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c1)C(=O)O
• InChI: InChI=1S/C20H17ClN2O6S3/c1-2-16(19(25)26)29-14-5-3-4-12(10-14)11-17-18(24)23(20(30)31-17)22-32(27,28)15-8-6-13(21)7-9-15/h3-11,16,22H,2H2,1H3,(H,25,26)/b17-11+
• InChIKey: NSCSNDVQQJATPQ-GZTJUZNOSA-N
• XLogP: 3.68
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.68
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-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862260) is 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

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

The canonical SMILES for 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c1)C(=O)O.

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

The InChIKey is NSCSNDVQQJATPQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17ClN2O6S3/c1-2-16(19(25)26)29-14-5-3-4-12(10-14)11-17-18(24)23(20(30)31-17)22-32(27,28)15-8-6-13(21)7-9-15/h3-11,16,22H,2H2,1H3,(H,25,26)/b17-11+.

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

2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 513.02 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).