6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine

C23H25F2N5OS — CID 147042555

About 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine

6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (PubChem CID 147042555) has the molecular formula C23H25F2N5OS and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
• PubChem CID: 147042555
• Molecular Formula: C23H25F2N5OS
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
• SMILES: NC=C(/C=N/CC(F)F)c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)ccn1
• InChI: InChI=1S/C23H25F2N5OS/c24-22(25)14-27-13-15(12-26)20-10-18(8-9-28-20)31-17-6-7-19-21(11-17)32-23(30-19)29-16-4-2-1-3-5-16/h6-13,16,22H,1-5,14,26H2,(H,29,30)/b15-12?,27-13+
• InChIKey: ZWVLQBXHEURJKQ-BWOQPASZSA-N
• XLogP: 5.86
• TPSA: 85.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (CID 147042555) is 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is NC=C(/C=N/CC(F)F)c1cc(Oc2ccc3nc(NC4CCCCC4)sc3c2)ccn1.

What is the InChIKey of 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?

The InChIKey is ZWVLQBXHEURJKQ-BWOQPASZSA-N. The full InChI is InChI=1S/C23H25F2N5OS/c24-22(25)14-27-13-15(12-26)20-10-18(8-9-28-20)31-17-6-7-19-21(11-17)32-23(30-19)29-16-4-2-1-3-5-16/h6-13,16,22H,1-5,14,26H2,(H,29,30)/b15-12?,27-13+.

What are the key properties of 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?

6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine has a molecular weight of 457.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]-4-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 147042555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).