2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C23H18F3N5OS — CID 3406506

About 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3406506) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
• PubChem CID: 3406506
• Molecular Formula: C23H18F3N5OS
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.12
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
• SMILES: Cc1[nH]c2ccccc2c1CC/N=C/c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C23H18F3N5OS/c1-13-14(15-6-2-3-7-17(15)28-13)10-11-27-12-16-20(23(24,25)26)30-31(21(16)32)22-29-18-8-4-5-9-19(18)33-22/h2-9,12,28,30H,10-11H2,1H3/b27-12+
• InChIKey: RBGFKMFTKOHDLV-KKMKTNMSSA-N
• XLogP: 5.25
• TPSA: 78.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3406506) is 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1[nH]c2ccccc2c1CC/N=C/c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?

The InChIKey is RBGFKMFTKOHDLV-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-13-14(15-6-2-3-7-17(15)28-13)10-11-27-12-16-20(23(24,25)26)30-31(21(16)32)22-29-18-8-4-5-9-19(18)33-22/h2-9,12,28,30H,10-11H2,1H3/b27-12+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 469.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3406506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).