3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid

C21H14N2O5S — CID 4968923

About 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid (PubChem CID 4968923) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
• PubChem CID: 4968923
• Molecular Formula: C21H14N2O5S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.06
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
• SMILES: O=C(O)CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2s1
• InChI: InChI=1S/C21H14N2O5S/c24-20(25)12-14(21-22-17-3-1-2-4-19(17)29-21)11-16-9-10-18(28-16)13-5-7-15(8-6-13)23(26)27/h1-11H,12H2,(H,24,25)
• InChIKey: FRBOYCCWZUSTQN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid (CID 4968923) is 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid is O=C(O)CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid?

The InChIKey is FRBOYCCWZUSTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5S/c24-20(25)12-14(21-22-17-3-1-2-4-19(17)29-21)11-16-9-10-18(28-16)13-5-7-15(8-6-13)23(26)27/h1-11H,12H2,(H,24,25).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid?

3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid has a molecular weight of 406.42 g/mol, XLogP of 5.48, 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-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid is sourced from PubChem (CID 4968923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).