1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H16N4OS2 — CID 4006315

About 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4006315) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4006315
• Molecular Formula: C19H16N4OS2
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.08
• IUPAC Name: 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1ccccc1Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
• InChI: InChI=1S/C19H16N4OS2/c1-12-6-2-4-8-15(12)21-18-22-23-19(26-18)25-11-17(24)14-10-20-16-9-5-3-7-13(14)16/h2-10,20H,11H2,1H3,(H,21,22)
• InChIKey: QXWHDMFFYOONAT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4006315) is 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1.

What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is QXWHDMFFYOONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-12-6-2-4-8-15(12)21-18-22-23-19(26-18)25-11-17(24)14-10-20-16-9-5-3-7-13(14)16/h2-10,20H,11H2,1H3,(H,21,22).

What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).