2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid

C22H16Cl3NO3S2 — CID 58209676

About 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid

2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (PubChem CID 58209676) has the molecular formula C22H16Cl3NO3S2 and a molecular weight of 512.87 g/mol. Its IUPAC name is 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
• PubChem CID: 58209676
• Molecular Formula: C22H16Cl3NO3S2
• Molecular Weight: 512.87 g/mol
• Exact Mass: 510.96
• IUPAC Name: 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
• SMILES: C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C22H16Cl3NO3S2/c1-11(16-10-31-21(20(16)27)13-3-5-17(23)19(25)8-13)26-9-14(30)6-12-2-4-15(22(28)29)18(24)7-12/h2-5,7-8,10,27H,6,9H2,1H3,(H,28,29)/b26-11+
• InChIKey: JMRWEFASPQRCHY-KBKYJPHKSA-N
• XLogP: 7.20
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.87
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (CID 58209676) is 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The InChIKey is JMRWEFASPQRCHY-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H16Cl3NO3S2/c1-11(16-10-31-21(20(16)27)13-3-5-17(23)19(25)8-13)26-9-14(30)6-12-2-4-15(22(28)29)18(24)7-12/h2-5,7-8,10,27H,6,9H2,1H3,(H,28,29)/b26-11+.

What are the key properties of 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid has a molecular weight of 512.87 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is sourced from PubChem (CID 58209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).