6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide

C44H34F2N6O7S2 — CID 160764690

About 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide (PubChem CID 160764690) has the molecular formula C44H34F2N6O7S2 and a molecular weight of 860.92 g/mol. Its IUPAC name is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
• PubChem CID: 160764690
• Molecular Formula: C44H34F2N6O7S2
• Molecular Weight: 860.92 g/mol
• Exact Mass: 860.19
• IUPAC Name: 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
• SMILES: COc1cc2nccc(Oc3cc4sc(NC(=O)Cc5ccccc5)nc4cc3F)c2cc1OC.COc1cc2nccc(Oc3ccc4nc(NF)sc4c3)c2cc1OC
• InChI: InChI=1S/C26H20FN3O4S.C18H14FN3O3S/c1-32-22-11-16-18(13-23(22)33-2)28-9-8-20(16)34-21-14-24-19(12-17(21)27)29-26(35-24)30-25(31)10-15-6-4-3-5-7-15;1-23-15-8-11-13(9-16(15)24-2)20-6-5-14(11)25-10-3-4-12-17(7-10)26-18(21-12)22-19/h3-9,11-14H,10H2,1-2H3,(H,29,30,31);3-9H,1-2H3,(H,21,22)
• InChIKey: RYNINISUKBSVLW-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 148.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.92
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide (CID 160764690) is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide is COc1cc2nccc(Oc3cc4sc(NC(=O)Cc5ccccc5)nc4cc3F)c2cc1OC.COc1cc2nccc(Oc3ccc4nc(NF)sc4c3)c2cc1OC.

What is the InChIKey of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide?

The InChIKey is RYNINISUKBSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S.C18H14FN3O3S/c1-32-22-11-16-18(13-23(22)33-2)28-9-8-20(16)34-21-14-24-19(12-17(21)27)29-26(35-24)30-25(31)10-15-6-4-3-5-7-15;1-23-15-8-11-13(9-16(15)24-2)20-6-5-14(11)25-10-3-4-12-17(7-10)26-18(21-12)22-19/h3-9,11-14H,10H2,1-2H3,(H,29,30,31);3-9H,1-2H3,(H,21,22).

What are the key properties of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide?

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide has a molecular weight of 860.92 g/mol, XLogP of 10.92, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 160764690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).