6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

C20H15ClN2O6S2 — CID 27410955

About 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 27410955) has the molecular formula C20H15ClN2O6S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
• PubChem CID: 27410955
• Molecular Formula: C20H15ClN2O6S2
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.01
• IUPAC Name: 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
• SMILES: COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c(C(=O)O)c1OC
• InChI: InChI=1S/C20H15ClN2O6S2/c1-28-13-7-6-10(15(19(26)27)16(13)29-2)9-14-18(25)23(20(30)31-14)22-17(24)11-4-3-5-12(21)8-11/h3-9H,1-2H3,(H,22,24)(H,26,27)/b14-9+
• InChIKey: OLWKOQVVVVJGNF-NTEUORMPSA-N
• XLogP: 3.60
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	3.60
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 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (CID 27410955) is 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c(C(=O)O)c1OC.

What is the InChIKey of 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?

The InChIKey is OLWKOQVVVVJGNF-NTEUORMPSA-N. The full InChI is InChI=1S/C20H15ClN2O6S2/c1-28-13-7-6-10(15(19(26)27)16(13)29-2)9-14-18(25)23(20(30)31-14)22-17(24)11-4-3-5-12(21)8-11/h3-9H,1-2H3,(H,22,24)(H,26,27)/b14-9+.

What are the key properties of 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?

6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 478.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 27410955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).