2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide

C46H40Cl2F2N8O3S2 — CID 158760576

About 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide

2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 158760576) has the molecular formula C46H40Cl2F2N8O3S2 and a molecular weight of 925.91 g/mol. Its IUPAC name is 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 158760576
• Molecular Formula: C46H40Cl2F2N8O3S2
• Molecular Weight: 925.91 g/mol
• Exact Mass: 924.20
• IUPAC Name: 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.C[N+](C)([O-])CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
• InChI: InChI=1S/C23H20ClFN4O2S.C23H20ClFN4OS/c1-29(2,31)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-32-18)21(22(16)25)15-4-3-5-17(24)9-15;1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30)
• InChIKey: IOPPZHWSEVGNQU-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.91
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The IUPAC name of 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 158760576) is 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The canonical SMILES for 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.C[N+](C)([O-])CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.

What is the InChIKey of 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?

The InChIKey is IOPPZHWSEVGNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S.C23H20ClFN4OS/c1-29(2,31)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-32-18)21(22(16)25)15-4-3-5-17(24)9-15;1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30).

What are the key properties of 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide?

2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 925.91 g/mol, XLogP of 10.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 158760576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).