1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C24H19N3O2S — CID 127032556

About 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 127032556) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 127032556
• Molecular Formula: C24H19N3O2S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.12
• IUPAC Name: 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C24H19N3O2S/c1-29-18-13-11-17(12-14-18)21-15-20(16-7-3-2-4-8-16)26-27(21)24(28)23-25-19-9-5-6-10-22(19)30-23/h2-14,21H,15H2,1H3
• InChIKey: AIADZKAHWNNTHS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 127032556) is 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2nc3ccccc3s2)cc1.

What is the InChIKey of 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is AIADZKAHWNNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-29-18-13-11-17(12-14-18)21-15-20(16-7-3-2-4-8-16)26-27(21)24(28)23-25-19-9-5-6-10-22(19)30-23/h2-14,21H,15H2,1H3.

What are the key properties of 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?

1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 413.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 127032556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).