[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C20H16Cl2N2O3S2 — CID 46508388

About [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 46508388) has the molecular formula C20H16Cl2N2O3S2 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 46508388
• Molecular Formula: C20H16Cl2N2O3S2
• Molecular Weight: 467.40 g/mol
• Exact Mass: 466.00
• IUPAC Name: [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cs1
• InChI: InChI=1S/C20H16Cl2N2O3S2/c1-12-23-13(10-28-12)11-29-17-8-3-2-5-14(17)20(26)27-9-18(25)24-16-7-4-6-15(21)19(16)22/h2-8,10H,9,11H2,1H3,(H,24,25)
• InChIKey: GHXFGYBDLCRLPL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 46508388) is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cs1.

What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is GHXFGYBDLCRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S2/c1-12-23-13(10-28-12)11-29-17-8-3-2-5-14(17)20(26)27-9-18(25)24-16-7-4-6-15(21)19(16)22/h2-8,10H,9,11H2,1H3,(H,24,25).

What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 467.40 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 46508388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).