3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

C22H18Cl2N2O6S4 — CID 10627468

About 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 10627468) has the molecular formula C22H18Cl2N2O6S4 and a molecular weight of 605.57 g/mol. Its IUPAC name is 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 10627468
• Molecular Formula: C22H18Cl2N2O6S4
• Molecular Weight: 605.57 g/mol
• Exact Mass: 603.94
• IUPAC Name: 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: O=C(O)C1CSCN1C(=O)c1cc(Cl)ccc1SSc1ccc(Cl)cc1C(=O)N1CSCC1C(=O)O
• InChI: InChI=1S/C22H18Cl2N2O6S4/c23-11-1-3-17(13(5-11)19(27)25-9-33-7-15(25)21(29)30)35-36-18-4-2-12(24)6-14(18)20(28)26-10-34-8-16(26)22(31)32/h1-6,15-16H,7-10H2,(H,29,30)(H,31,32)
• InChIKey: OEBJJKZXCIJMRW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 10627468) is 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)c1cc(Cl)ccc1SSc1ccc(Cl)cc1C(=O)N1CSCC1C(=O)O.

What is the InChIKey of 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is OEBJJKZXCIJMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S4/c23-11-1-3-17(13(5-11)19(27)25-9-33-7-15(25)21(29)30)35-36-18-4-2-12(24)6-14(18)20(28)26-10-34-8-16(26)22(31)32/h1-6,15-16H,7-10H2,(H,29,30)(H,31,32).

What are the key properties of 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?

3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 605.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(4-carboxy-1,3-thiazolidine-3-carbonyl)-4-chlorophenyl]disulfanyl]-5-chlorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 10627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).