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

C27H24N4OS2 — CID 2467329

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

1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2467329) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 2467329
• Molecular Formula: C27H24N4OS2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.14
• IUPAC Name: 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC(C)c1ccc(Nc2nnc(SCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)s2)cc1
• InChI: InChI=1S/C27H24N4OS2/c1-17(2)18-12-14-20(15-13-18)28-26-30-31-27(34-26)33-16-23(32)24-21-10-6-7-11-22(21)29-25(24)19-8-4-3-5-9-19/h3-15,17,29H,16H2,1-2H3,(H,28,30)
• InChIKey: AHIXOVFUVXTBAK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2467329) is 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(C)c1ccc(Nc2nnc(SCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)s2)cc1.

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

The InChIKey is AHIXOVFUVXTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS2/c1-17(2)18-12-14-20(15-13-18)28-26-30-31-27(34-26)33-16-23(32)24-21-10-6-7-11-22(21)29-25(24)19-8-4-3-5-9-19/h3-15,17,29H,16H2,1-2H3,(H,28,30).

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

1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 484.65 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2467329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).