1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H22N4O2S2 — CID 4206384

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4206384) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4206384
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)c1C
• InChI: InChI=1S/C20H22N4O2S2/c1-5-10-24-13(2)11-17(14(24)3)18(25)12-27-20-23-22-19(28-20)21-15-6-8-16(26-4)9-7-15/h5-9,11H,1,10,12H2,2-4H3,(H,21,22)
• InChIKey: UFOGSXTXZFJHJL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4206384) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)c1C.

What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is UFOGSXTXZFJHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-5-10-24-13(2)11-17(14(24)3)18(25)12-27-20-23-22-19(28-20)21-15-6-8-16(26-4)9-7-15/h5-9,11H,1,10,12H2,2-4H3,(H,21,22).

What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 414.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).