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

C23H19Cl3N2O2S2 — CID 58209742

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

2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide (PubChem CID 58209742) has the molecular formula C23H19Cl3N2O2S2 and a molecular weight of 525.91 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide
• PubChem CID: 58209742
• Molecular Formula: C23H19Cl3N2O2S2
• Molecular Weight: 525.91 g/mol
• Exact Mass: 524.00
• IUPAC Name: 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide
• SMILES: C/C(=N\CC(=S)Cc1ccc(Cl)c(CC(N)=O)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C23H19Cl3N2O2S2/c1-12(17-11-32-23(22(17)30)14-3-5-19(25)20(26)8-14)28-10-16(31)7-13-2-4-18(24)15(6-13)9-21(27)29/h2-6,8,11,30H,7,9-10H2,1H3,(H2,27,29)/b28-12+
• InChIKey: UZFUTKZWMMNHHX-KVSWJAHQSA-N
• XLogP: 6.53
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	6.53
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-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide?

The IUPAC name of 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide (CID 58209742) is 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide.

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

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

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

The InChIKey is UZFUTKZWMMNHHX-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2S2/c1-12(17-11-32-23(22(17)30)14-3-5-19(25)20(26)8-14)28-10-16(31)7-13-2-4-18(24)15(6-13)9-21(27)29/h2-6,8,11,30H,7,9-10H2,1H3,(H2,27,29)/b28-12+.

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

2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide has a molecular weight of 525.91 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[3-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]acetamide is sourced from PubChem (CID 58209742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).