5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C24H14N6OS — CID 3653005

About 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 3653005) has the molecular formula C24H14N6OS and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 3653005
• Molecular Formula: C24H14N6OS
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.09
• IUPAC Name: 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C24H14N6OS/c25-13-15(22-18(14-26)23(27)30(29-22)16-6-2-1-3-7-16)12-17-10-11-20(31-17)24-28-19-8-4-5-9-21(19)32-24/h1-12H,27H2
• InChIKey: QDXBVFLFEZWUGO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 3653005) is 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is QDXBVFLFEZWUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N6OS/c25-13-15(22-18(14-26)23(27)30(29-22)16-6-2-1-3-7-16)12-17-10-11-20(31-17)24-28-19-8-4-5-9-21(19)32-24/h1-12H,27H2.

What are the key properties of 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3653005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).