2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

C140H100F3N39O5S7 — CID 173152840

About 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (PubChem CID 173152840) has the molecular formula C140H100F3N39O5S7 and a molecular weight of 2690.07 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• PubChem CID: 173152840
• Molecular Formula: C140H100F3N39O5S7
• Molecular Weight: 2690.07 g/mol
• Exact Mass: 2687.68
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• SMILES: N#CC(c1ccnc(NCc2nn[nH]n2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCCCc2ccccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(-c3cccnc3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccccc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccncc2)n1)c1nc2ccccc2s1.N#CCc1nc2c(-c3ccnc(NCCc4cccnc4)n3)c(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C25H17N5OS.C21H15F3N6S.C21H17N5OS.C20H14N4OS.2C19H13N5OS.C15H11N9S/c26-14-20(24-29-22-5-1-2-6-23(22)32-24)21-11-13-28-25(30-21)31-16-17-7-9-18(10-8-17)19-4-3-12-27-15-19;22-21(23,24)14-3-4-16-19(30-17(31-16)5-8-25)18(14)15-7-11-28-20(29-15)27-10-6-13-2-1-9-26-12-13;22-14-16(20-25-18-8-1-2-9-19(18)28-20)17-10-12-24-21(26-17)27-13-5-7-15-6-3-4-11-23-15;21-12-15(19-23-17-8-4-5-9-18(17)26-19)16-10-11-22-20(24-16)25-13-14-6-2-1-3-7-14;20-11-14(18-23-16-6-1-2-7-17(16)26-18)15-8-10-22-19(24-15)25-12-13-5-3-4-9-21-13;20-11-14(18-23-16-3-1-2-4-17(16)26-18)15-7-10-22-19(24-15)25-12-13-5-8-21-9-6-13;16-7-9(14-19-11-3-1-2-4-12(11)25-14)10-5-6-17-15(20-10)18-8-13-21-23-24-22-13/h1-13,15,20H,16H2;1-4,7,9,11-12H,5-6,10H2,(H,27,28,29);1-4,6,8-12,16H,5,7,13H2;1-11,15H,13H2;2*1-10,14H,12H2;1-6,9H,8H2,(H,17,18,20)(H,21,22,23,24)
• InChIKey: FLZLSRFOVMMDQC-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 626.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 50
• Rotatable Bonds: 39
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2690.07
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (CID 173152840) is 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is N#CC(c1ccnc(NCc2nn[nH]n2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCCCc2ccccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccc(-c3cccnc3)cc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccccc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(OCc2ccncc2)n1)c1nc2ccccc2s1.N#CCc1nc2c(-c3ccnc(NCCc4cccnc4)n3)c(C(F)(F)F)ccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?

The InChIKey is FLZLSRFOVMMDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5OS.C21H15F3N6S.C21H17N5OS.C20H14N4OS.2C19H13N5OS.C15H11N9S/c26-14-20(24-29-22-5-1-2-6-23(22)32-24)21-11-13-28-25(30-21)31-16-17-7-9-18(10-8-17)19-4-3-12-27-15-19;22-21(23,24)14-3-4-16-19(30-17(31-16)5-8-25)18(14)15-7-11-28-20(29-15)27-10-6-13-2-1-9-26-12-13;22-14-16(20-25-18-8-1-2-9-19(18)28-20)17-10-12-24-21(26-17)27-13-5-7-15-6-3-4-11-23-15;21-12-15(19-23-17-8-4-5-9-18(17)26-19)16-10-11-22-20(24-16)25-13-14-6-2-1-3-7-14;20-11-14(18-23-16-6-1-2-7-17(16)26-18)15-8-10-22-19(24-15)25-12-13-5-3-4-9-21-13;20-11-14(18-23-16-3-1-2-4-17(16)26-18)15-7-10-22-19(24-15)25-12-13-5-8-21-9-6-13;16-7-9(14-19-11-3-1-2-4-12(11)25-14)10-5-6-17-15(20-10)18-8-13-21-23-24-22-13/h1-13,15,20H,16H2;1-4,7,9,11-12H,5-6,10H2,(H,27,28,29);1-4,6,8-12,16H,5,7,13H2;1-11,15H,13H2;2*1-10,14H,12H2;1-6,9H,8H2,(H,17,18,20)(H,21,22,23,24).

What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?

2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile has a molecular weight of 2690.07 g/mol, XLogP of 28.04, 39 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-2-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[(4-pyridin-3-ylphenyl)methoxy]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyridin-2-ylpropoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-(2H-tetrazol-5-ylmethylamino)pyrimidin-4-yl]acetonitrile;2-[4-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is sourced from PubChem (CID 173152840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).