2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole

C23H20N5OS2+ — CID 59937314

About 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole

2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole (PubChem CID 59937314) has the molecular formula C23H20N5OS2+ and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
• PubChem CID: 59937314
• Molecular Formula: C23H20N5OS2+
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
• SMILES: COc1ccc(-n2nc(-c3cccs3)n[n+]2-c2nc(-c3ccccc3)c(C)s2)cc1C
• InChI: InChI=1S/C23H20N5OS2/c1-15-14-18(11-12-19(15)29-3)27-25-22(20-10-7-13-30-20)26-28(27)23-24-21(16(2)31-23)17-8-5-4-6-9-17/h4-14H,1-3H3/q+1
• InChIKey: QHLBABSTFPBCKN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 56.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?

The IUPAC name of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole (CID 59937314) is 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole.

What is the SMILES notation for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?

The canonical SMILES for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole is COc1ccc(-n2nc(-c3cccs3)n[n+]2-c2nc(-c3ccccc3)c(C)s2)cc1C.

What is the InChIKey of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?

The InChIKey is QHLBABSTFPBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N5OS2/c1-15-14-18(11-12-19(15)29-3)27-25-22(20-10-7-13-30-20)26-28(27)23-24-21(16(2)31-23)17-8-5-4-6-9-17/h4-14H,1-3H3/q+1.

What are the key properties of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?

2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole has a molecular weight of 446.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 59937314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).