[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol

C78H59F3N18O4S6 — CID 159427406

About [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol

[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol (PubChem CID 159427406) has the molecular formula C78H59F3N18O4S6 and a molecular weight of 1561.85 g/mol. Its IUPAC name is [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

• Compound Name: [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
• PubChem CID: 159427406
• Molecular Formula: C78H59F3N18O4S6
• Molecular Weight: 1561.85 g/mol
• Exact Mass: 1560.32
• IUPAC Name: [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol
• SMILES: CNc1ccc(-c2nc3cc(O)ccc3s2)cn1.CNc1ncc(-c2nc3cc(O)ccc3s2)cn1.COc1ccc2sc(-c3ccc(F)nc3)nc2c1.COc1ccc2sc(-c3ccncc3C#N)nc2c1.NCc1cc(-c2nc3cc(F)ccc3s2)ccn1.NCc1ccc(-c2nc3cc(F)ccc3s2)nc1
• InChI: InChI=1S/C14H9N3OS.2C13H10FN3S.C13H9FN2OS.C13H11N3OS.C12H10N4OS/c1-18-10-2-3-13-12(6-10)17-14(19-13)11-4-5-16-8-9(11)7-15;14-9-2-4-12-11(5-9)17-13(18-12)10-3-1-8(6-15)7-16-10;14-9-1-2-12-11(6-9)17-13(18-12)8-3-4-16-10(5-8)7-15;1-17-9-3-4-11-10(6-9)16-13(18-11)8-2-5-12(14)15-7-8;1-14-12-5-2-8(7-15-12)13-16-10-6-9(17)3-4-11(10)18-13;1-13-12-14-5-7(6-15-12)11-16-9-4-8(17)2-3-10(9)18-11/h2-6,8H,1H3;1-5,7H,6,15H2;1-6H,7,15H2;2-7H,1H3;2-7,17H,1H3,(H,14,15);2-6,17H,1H3,(H,13,14,15)
• InChIKey: LQNRHNCULCDHFV-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 326.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.85
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?

The IUPAC name of [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol (CID 159427406) is [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol.

What is the SMILES notation for [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?

The canonical SMILES for [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol is CNc1ccc(-c2nc3cc(O)ccc3s2)cn1.CNc1ncc(-c2nc3cc(O)ccc3s2)cn1.COc1ccc2sc(-c3ccc(F)nc3)nc2c1.COc1ccc2sc(-c3ccncc3C#N)nc2c1.NCc1cc(-c2nc3cc(F)ccc3s2)ccn1.NCc1ccc(-c2nc3cc(F)ccc3s2)nc1.

What is the InChIKey of [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?

The InChIKey is LQNRHNCULCDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS.2C13H10FN3S.C13H9FN2OS.C13H11N3OS.C12H10N4OS/c1-18-10-2-3-13-12(6-10)17-14(19-13)11-4-5-16-8-9(11)7-15;14-9-2-4-12-11(5-9)17-13(18-12)10-3-1-8(6-15)7-16-10;14-9-1-2-12-11(6-9)17-13(18-12)8-3-4-16-10(5-8)7-15;1-17-9-3-4-11-10(6-9)16-13(18-11)8-2-5-12(14)15-7-8;1-14-12-5-2-8(7-15-12)13-16-10-6-9(17)3-4-11(10)18-13;1-13-12-14-5-7(6-15-12)11-16-9-4-8(17)2-3-10(9)18-11/h2-6,8H,1H3;1-5,7H,6,15H2;1-6H,7,15H2;2-7H,1H3;2-7,17H,1H3,(H,14,15);2-6,17H,1H3,(H,13,14,15).

What are the key properties of [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol?

[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol has a molecular weight of 1561.85 g/mol, XLogP of 18.26, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-fluoro-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine;[6-(5-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]methanamine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1,3-benzothiazole;4-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carbonitrile;2-[6-(methylamino)-3-pyridinyl]-1,3-benzothiazol-5-ol;2-[2-(methylamino)pyrimidin-5-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 159427406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).