6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

C29H23F3N3O4S+ — CID 67534424

About 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 67534424) has the molecular formula C29H23F3N3O4S+ and a molecular weight of 566.58 g/mol. Its IUPAC name is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
• PubChem CID: 67534424
• Molecular Formula: C29H23F3N3O4S+
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.14
• IUPAC Name: 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
• SMILES: Cc1cc(OC[N+]2(c3ccccc3OC(F)(F)F)C=C(C3CC3)C=N2)ccc1-c1ccc2c(C(=O)O)nsc2c1
• InChI: InChI=1S/C29H22F3N3O4S/c1-17-12-21(9-11-22(17)19-8-10-23-26(13-19)40-34-27(23)28(36)37)38-16-35(15-20(14-33-35)18-6-7-18)24-4-2-3-5-25(24)39-29(30,31)32/h2-5,8-15,18H,6-7,16H2,1H3/p+1
• InChIKey: DZZQPNYSRGLCAW-UHFFFAOYSA-O
• XLogP: 7.51
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?

The IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 67534424) is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?

The canonical SMILES for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OC[N+]2(c3ccccc3OC(F)(F)F)C=C(C3CC3)C=N2)ccc1-c1ccc2c(C(=O)O)nsc2c1.

What is the InChIKey of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?

The InChIKey is DZZQPNYSRGLCAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22F3N3O4S/c1-17-12-21(9-11-22(17)19-8-10-23-26(13-19)40-34-27(23)28(36)37)38-16-35(15-20(14-33-35)18-6-7-18)24-4-2-3-5-25(24)39-29(30,31)32/h2-5,8-15,18H,6-7,16H2,1H3/p+1.

What are the key properties of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?

6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 67534424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).