7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C24H13N5O3S — CID 53474467

About 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 53474467) has the molecular formula C24H13N5O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
• PubChem CID: 53474467
• Molecular Formula: C24H13N5O3S
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.07
• IUPAC Name: 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
• SMILES: N#Cc1c(-c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2n(c1=O)C(=O)CS2
• InChI: InChI=1S/C24H13N5O3S/c25-11-16-21(26-24-29(23(16)31)20(30)13-33-24)17-12-28(15-7-2-1-3-8-15)27-22(17)19-10-14-6-4-5-9-18(14)32-19/h1-10,12H,13H2
• InChIKey: UXADUXIBTYGVQY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 106.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?

The IUPAC name of 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 53474467) is 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

What is the SMILES notation for 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?

The canonical SMILES for 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2n(c1=O)C(=O)CS2.

What is the InChIKey of 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?

The InChIKey is UXADUXIBTYGVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N5O3S/c25-11-16-21(26-24-29(23(16)31)20(30)13-33-24)17-12-28(15-7-2-1-3-8-15)27-22(17)19-10-14-6-4-5-9-18(14)32-19/h1-10,12H,13H2.

What are the key properties of 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?

7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 451.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,5-dioxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 53474467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).