O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate

C24H15Cl2N3O6S — CID 42631618

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate (PubChem CID 42631618) has the molecular formula C24H15Cl2N3O6S and a molecular weight of 544.37 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate.

Molecular Properties

• Compound Name: O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
• PubChem CID: 42631618
• Molecular Formula: C24H15Cl2N3O6S
• Molecular Weight: 544.37 g/mol
• Exact Mass: 543.01
• IUPAC Name: O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
• SMILES: O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2N3O6S/c25-15-6-8-16(9-7-15)28(21(30)14-5-10-19(26)20(13-14)29(33)34)24(36)35-12-11-27-22(31)17-3-1-2-4-18(17)23(27)32/h1-10,13H,11-12H2
• InChIKey: ZEPYFWCZWLYGRQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate?

The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate (CID 42631618) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate.

What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate?

The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1.

What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate?

The InChIKey is ZEPYFWCZWLYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O6S/c25-15-6-8-16(9-7-15)28(21(30)14-5-10-19(26)20(13-14)29(33)34)24(36)35-12-11-27-22(31)17-3-1-2-4-18(17)23(27)32/h1-10,13H,11-12H2.

What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate?

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate has a molecular weight of 544.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 42631618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).