(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide

C29H22N4O2S — CID 2347680

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2347680) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 2347680
• Molecular Formula: C29H22N4O2S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.15
• IUPAC Name: (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: Cc1cc(C)c2nc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)sc2c1
• InChI: InChI=1S/C29H22N4O2S/c1-18-14-19(2)27-25(15-18)36-29(31-27)30-26(34)13-12-21-17-33(22-9-4-3-5-10-22)32-28(21)24-16-20-8-6-7-11-23(20)35-24/h3-17H,1-2H3,(H,30,31,34)/b13-12+
• InChIKey: PIBCADMCILWPPE-OUKQBFOZSA-N
• XLogP: 7.16
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2347680) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1cc(C)c2nc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)sc2c1.

What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is PIBCADMCILWPPE-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-18-14-19(2)27-25(15-18)36-29(31-27)30-26(34)13-12-21-17-33(22-9-4-3-5-10-22)32-28(21)24-16-20-8-6-7-11-23(20)35-24/h3-17H,1-2H3,(H,30,31,34)/b13-12+.

What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 490.59 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2347680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).