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

C22H14ClF2N3OS — CID 41056156

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

(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 41056156) has the molecular formula C22H14ClF2N3OS and a molecular weight of 441.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 41056156
• Molecular Formula: C22H14ClF2N3OS
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.05
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1Cl)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C22H14ClF2N3OS/c23-17-7-2-1-5-14(17)8-9-20(29)28(13-16-6-3-4-10-26-16)22-27-21-18(25)11-15(24)12-19(21)30-22/h1-12H,13H2/b9-8+
• InChIKey: LZKZCESICIKYRO-CMDGGOBGSA-N
• XLogP: 5.87
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	5.87
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-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 41056156) is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is LZKZCESICIKYRO-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H14ClF2N3OS/c23-17-7-2-1-5-14(17)8-9-20(29)28(13-16-6-3-4-10-26-16)22-27-21-18(25)11-15(24)12-19(21)30-22/h1-12H,13H2/b9-8+.

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

(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 441.89 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41056156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).