[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C19H15Cl2N3O3S3 — CID 4833051

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 4833051) has the molecular formula C19H15Cl2N3O3S3 and a molecular weight of 500.45 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

• Compound Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• PubChem CID: 4833051
• Molecular Formula: C19H15Cl2N3O3S3
• Molecular Weight: 500.45 g/mol
• Exact Mass: 498.97
• IUPAC Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• SMILES: CSc1nn(-c2ccc(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2)c(=S)s1
• InChI: InChI=1S/C19H15Cl2N3O3S3/c1-10(16(25)22-14-5-3-4-13(20)15(14)21)27-17(26)11-6-8-12(9-7-11)24-19(28)30-18(23-24)29-2/h3-10H,1-2H3,(H,22,25)
• InChIKey: HGNHNBKLTQIVFA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 4833051) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2)c(=S)s1.

What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The InChIKey is HGNHNBKLTQIVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S3/c1-10(16(25)22-14-5-3-4-13(20)15(14)21)27-17(26)11-6-8-12(9-7-11)24-19(28)30-18(23-24)29-2/h3-10H,1-2H3,(H,22,25).

What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 500.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 4833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).