(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

C22H15F2N3OS — CID 40699752

About (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 40699752) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 40699752
• Molecular Formula: C22H15F2N3OS
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C22H15F2N3OS/c23-16-12-18(24)21-19(13-16)29-22(26-21)27(14-17-8-4-5-11-25-17)20(28)10-9-15-6-2-1-3-7-15/h1-13H,14H2/b10-9+
• InChIKey: WOHUQMANZSJTBO-MDZDMXLPSA-N
• XLogP: 5.22
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 40699752) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is WOHUQMANZSJTBO-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H15F2N3OS/c23-16-12-18(24)21-19(13-16)29-22(26-21)27(14-17-8-4-5-11-25-17)20(28)10-9-15-6-2-1-3-7-15/h1-13H,14H2/b10-9+.

What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 40699752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).