5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C29H30F3N4S2+ — CID 156665318

About 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 156665318) has the molecular formula C29H30F3N4S2+ and a molecular weight of 555.72 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

• Compound Name: 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
• PubChem CID: 156665318
• Molecular Formula: C29H30F3N4S2+
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.19
• IUPAC Name: 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
• SMILES: Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)nc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C29H30F3N4S2/c1-16-17-10-8-9-11-18(17)20(27(2,3)4)12-19(16)22-13-21(33-15-36(22)7)24-35-26-25(38-24)34-23(37-26)14-28(5,6)29(30,31)32/h8-13,15H,14H2,1-7H3/q+1
• InChIKey: KOCJXEWXOIWYFK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 42.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The IUPAC name of 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 156665318) is 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

What is the SMILES notation for 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The canonical SMILES for 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is Cc1c(-c2cc(-c3nc4sc(CC(C)(C)C(F)(F)F)nc4s3)nc[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

The InChIKey is KOCJXEWXOIWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N4S2/c1-16-17-10-8-9-11-18(17)20(27(2,3)4)12-19(16)22-13-21(33-15-36(22)7)24-35-26-25(38-24)34-23(37-26)14-28(5,6)29(30,31)32/h8-13,15H,14H2,1-7H3/q+1.

What are the key properties of 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?

5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 555.72 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyrimidin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 156665318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).