3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid

C25H18N4O2S — CID 3902355

About 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid (PubChem CID 3902355) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid
• PubChem CID: 3902355
• Molecular Formula: C25H18N4O2S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.12
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid
• SMILES: O=C(O)CC(=Cc1cn(-c2ccccc2)nc1-c1cccnc1)c1nc2ccccc2s1
• InChI: InChI=1S/C25H18N4O2S/c30-23(31)14-18(25-27-21-10-4-5-11-22(21)32-25)13-19-16-29(20-8-2-1-3-9-20)28-24(19)17-7-6-12-26-15-17/h1-13,15-16H,14H2,(H,30,31)
• InChIKey: ZSRKARWLJMJBMM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid (CID 3902355) is 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid is O=C(O)CC(=Cc1cn(-c2ccccc2)nc1-c1cccnc1)c1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid?

The InChIKey is ZSRKARWLJMJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c30-23(31)14-18(25-27-21-10-4-5-11-22(21)32-25)13-19-16-29(20-8-2-1-3-9-20)28-24(19)17-7-6-12-26-15-17/h1-13,15-16H,14H2,(H,30,31).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid?

3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid has a molecular weight of 438.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 3902355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).