3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid

C26H19ClFNO2S — CID 66803244

About 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803244) has the molecular formula C26H19ClFNO2S and a molecular weight of 463.96 g/mol. Its IUPAC name is 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66803244
• Molecular Formula: C26H19ClFNO2S
• Molecular Weight: 463.96 g/mol
• Exact Mass: 463.08
• IUPAC Name: 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2scnc2c1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H19ClFNO2S/c1-2-20(21-10-9-19(28)14-22(21)27)26(18-8-11-24-23(13-18)29-15-32-24)17-6-3-16(4-7-17)5-12-25(30)31/h3-15H,2H2,1H3,(H,30,31)
• InChIKey: KUNCDGBWOBPNIZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.96
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66803244) is 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2scnc2c1)c1ccc(F)cc1Cl.

What is the InChIKey of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is KUNCDGBWOBPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO2S/c1-2-20(21-10-9-19(28)14-22(21)27)26(18-8-11-24-23(13-18)29-15-32-24)17-6-3-16(4-7-17)5-12-25(30)31/h3-15H,2H2,1H3,(H,30,31).

What are the key properties of 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 463.96 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).