1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C25H19N3OS3 — CID 2446719

About 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2446719) has the molecular formula C25H19N3OS3 and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 2446719
• Molecular Formula: C25H19N3OS3
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.07
• IUPAC Name: 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• SMILES: Cn1c(-c2ccccc2)c(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c2ccccc21
• InChI: InChI=1S/C25H19N3OS3/c1-27-20-15-9-8-14-19(20)22(23(27)17-10-4-2-5-11-17)21(29)16-31-24-26-28(25(30)32-24)18-12-6-3-7-13-18/h2-15H,16H2,1H3
• InChIKey: BUHBLZDTPZXBJK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 39.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2446719) is 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cn1c(-c2ccccc2)c(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c2ccccc21.

What is the InChIKey of 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

The InChIKey is BUHBLZDTPZXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS3/c1-27-20-15-9-8-14-19(20)22(23(27)17-10-4-2-5-11-17)21(29)16-31-24-26-28(25(30)32-24)18-12-6-3-7-13-18/h2-15H,16H2,1H3.

What are the key properties of 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?

1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 473.65 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2446719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).