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

C22H15F2N3OS — CID 55889362

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

(E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 55889362) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 55889362
• Molecular Formula: C22H15F2N3OS
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H15F2N3OS/c23-15-8-9-19(17(24)13-15)27(14-16-5-3-4-12-25-16)22(28)11-10-21-26-18-6-1-2-7-20(18)29-21/h1-13H,14H2/b11-10+
• InChIKey: BTXRBCIBFSAXOM-ZHACJKMWSA-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)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 55889362) is (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(F)cc1F.

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

The InChIKey is BTXRBCIBFSAXOM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H15F2N3OS/c23-15-8-9-19(17(24)13-15)27(14-16-5-3-4-12-25-16)22(28)11-10-21-26-18-6-1-2-7-20(18)29-21/h1-13H,14H2/b11-10+.

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

(E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-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)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55889362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).