3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C13H13BrN4OS4 — CID 60541037

About 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 60541037) has the molecular formula C13H13BrN4OS4 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 60541037
• Molecular Formula: C13H13BrN4OS4
• Molecular Weight: 449.45 g/mol
• Exact Mass: 447.92
• IUPAC Name: 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: CCCCSc1nnc(SCc2nc(-c3cc(Br)cs3)no2)s1
• InChI: InChI=1S/C13H13BrN4OS4/c1-2-3-4-20-12-16-17-13(23-12)22-7-10-15-11(18-19-10)9-5-8(14)6-21-9/h5-6H,2-4,7H2,1H3
• InChIKey: RYRWTGJZZBDPBU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 64.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 60541037) is 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCCSc1nnc(SCc2nc(-c3cc(Br)cs3)no2)s1.

What is the InChIKey of 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is RYRWTGJZZBDPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS4/c1-2-3-4-20-12-16-17-13(23-12)22-7-10-15-11(18-19-10)9-5-8(14)6-21-9/h5-6H,2-4,7H2,1H3.

What are the key properties of 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?

3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 449.45 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60541037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).