1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one

C26H22N4O3S — CID 43903818

About 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one

1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903818) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903818
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• SMILES: CCOc1ccc(Nc2nn(-c3nc4ccccc4s3)c3c2C(=O)CC(c2ccco2)C3)cc1
• InChI: InChI=1S/C26H22N4O3S/c1-2-32-18-11-9-17(10-12-18)27-25-24-20(14-16(15-21(24)31)22-7-5-13-33-22)30(29-25)26-28-19-6-3-4-8-23(19)34-26/h3-13,16H,2,14-15H2,1H3,(H,27,29)
• InChIKey: LFWXRMROPCVRQL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (CID 43903818) is 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is CCOc1ccc(Nc2nn(-c3nc4ccccc4s3)c3c2C(=O)CC(c2ccco2)C3)cc1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The InChIKey is LFWXRMROPCVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-2-32-18-11-9-17(10-12-18)27-25-24-20(14-16(15-21(24)31)22-7-5-13-33-22)30(29-25)26-28-19-6-3-4-8-23(19)34-26/h3-13,16H,2,14-15H2,1H3,(H,27,29).

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 470.55 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).