2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole

C30H21N3O2S — CID 3252177

About 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole

2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 3252177) has the molecular formula C30H21N3O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole
• PubChem CID: 3252177
• Molecular Formula: C30H21N3O2S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole
• SMILES: C(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1nc2c(ccc3ccccc32)s1
• InChI: InChI=1S/C30H21N3O2S/c1-2-7-23(8-3-1)33-19-22(29(32-33)21-10-13-25-26(18-21)35-17-16-34-25)12-15-28-31-30-24-9-5-4-6-20(24)11-14-27(30)36-28/h1-15,18-19H,16-17H2
• InChIKey: MVVSJUIUJMYQCW-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole?

The IUPAC name of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole (CID 3252177) is 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole.

What is the SMILES notation for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole?

The canonical SMILES for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole is C(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1nc2c(ccc3ccccc32)s1.

What is the InChIKey of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole?

The InChIKey is MVVSJUIUJMYQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2S/c1-2-7-23(8-3-1)33-19-22(29(32-33)21-10-13-25-26(18-21)35-17-16-34-25)12-15-28-31-30-24-9-5-4-6-20(24)11-14-27(30)36-28/h1-15,18-19H,16-17H2.

What are the key properties of 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole?

2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 487.58 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 3252177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).