2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C25H21N3O3S2 — CID 23792970

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 23792970) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• PubChem CID: 23792970
• Molecular Formula: C25H21N3O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.10
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• SMILES: O=C(CSc1nc2ccccc2s1)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C25H21N3O3S2/c29-22(15-32-25-26-19-9-1-2-11-21(19)33-25)28-24(20-10-5-13-31-20)18-8-3-6-16(23(18)27-28)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2
• InChIKey: QCZAAFBHJZKHDZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 71.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 23792970) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The InChIKey is QCZAAFBHJZKHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c29-22(15-32-25-26-19-9-1-2-11-21(19)33-25)28-24(20-10-5-13-31-20)18-8-3-6-16(23(18)27-28)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 475.60 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 23792970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).