1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H22FN3O2S3 — CID 4545976

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4545976) has the molecular formula C21H22FN3O2S3 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4545976
• Molecular Formula: C21H22FN3O2S3
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.09
• IUPAC Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(C)n1CC1CCCO1
• InChI: InChI=1S/C21H22FN3O2S3/c1-13-10-18(14(2)24(13)11-17-4-3-9-27-17)19(26)12-29-20-23-25(21(28)30-20)16-7-5-15(22)6-8-16/h5-8,10,17H,3-4,9,11-12H2,1-2H3
• InChIKey: NUXKRHLPFJBSFR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
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-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4545976) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(C)n1CC1CCCO1.

What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is NUXKRHLPFJBSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S3/c1-13-10-18(14(2)24(13)11-17-4-3-9-27-17)19(26)12-29-20-23-25(21(28)30-20)16-7-5-15(22)6-8-16/h5-8,10,17H,3-4,9,11-12H2,1-2H3.

What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 463.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4545976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).