2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole

C30H32F4N3O2S2+ — CID 20703804

About 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole

2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole (PubChem CID 20703804) has the molecular formula C30H32F4N3O2S2+ and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole
• PubChem CID: 20703804
• Molecular Formula: C30H32F4N3O2S2+
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole
• SMILES: C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3nccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C30H32F4N3O2S2/c1-29(2,26-35-12-15-40-26)30(3,4)41-25-9-7-21(18-36-25)22(16-19-10-13-37(5)14-11-19)20-6-8-23(38-27(31)32)24(17-20)39-28(33)34/h6-15,17-18,22,27-28H,16H2,1-5H3/q+1
• InChIKey: VOQYMCLLOLDIIQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 48.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole?

The IUPAC name of 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole (CID 20703804) is 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole.

What is the SMILES notation for 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole?

The canonical SMILES for 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole is C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3nccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.

What is the InChIKey of 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole?

The InChIKey is VOQYMCLLOLDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N3O2S2/c1-29(2,26-35-12-15-40-26)30(3,4)41-25-9-7-21(18-36-25)22(16-19-10-13-37(5)14-11-19)20-6-8-23(38-27(31)32)24(17-20)39-28(33)34/h6-15,17-18,22,27-28H,16H2,1-5H3/q+1.

What are the key properties of 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole?

2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole has a molecular weight of 606.73 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-pyridinyl]sulfanyl]-2,3-dimethylbutan-2-yl]-1,3-thiazole is sourced from PubChem (CID 20703804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).