N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane

C76H52Cl2F9N13O7S6 — CID 163857032

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane

N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane (PubChem CID 163857032) has the molecular formula C76H52Cl2F9N13O7S6 and a molecular weight of 1693.63 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane
• PubChem CID: 163857032
• Molecular Formula: C76H52Cl2F9N13O7S6
• Molecular Weight: 1693.63 g/mol
• Exact Mass: 1691.17
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane
• SMILES: C.NC(=S)c1ccccc1.Nc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
• InChI: InChI=1S/C25H14ClF3N4O2S2.C25H16F3N5O2S2.C18H11ClF3N3O3S.C7H7NS.CH4/c26-25-30-13-12-19(31-25)22-21(32-24(36-22)14-6-2-1-3-7-14)15-8-4-11-18(20(15)29)33-37(34,35)23-16(27)9-5-10-17(23)28;26-16-9-5-10-17(27)23(16)37(34,35)33-18-11-4-8-15(20(18)28)21-22(19-12-13-30-25(29)31-19)36-24(32-21)14-6-2-1-3-7-14;19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21;8-7(9)6-4-2-1-3-5-6;/h1-13,33H;1-13,33H,(H2,29,30,31);1-8,25H,9H2;1-5H,(H2,8,9);1H4
• InChIKey: OZEMXRYVHYBQIE-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 310.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.63
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane (CID 163857032) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane is C.NC(=S)c1ccccc1.Nc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane?

The InChIKey is OZEMXRYVHYBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF3N4O2S2.C25H16F3N5O2S2.C18H11ClF3N3O3S.C7H7NS.CH4/c26-25-30-13-12-19(31-25)22-21(32-24(36-22)14-6-2-1-3-7-14)15-8-4-11-18(20(15)29)33-37(34,35)23-16(27)9-5-10-17(23)28;26-16-9-5-10-17(27)23(16)37(34,35)33-18-11-4-8-15(20(18)28)21-22(19-12-13-30-25(29)31-19)36-24(32-21)14-6-2-1-3-7-14;19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21;8-7(9)6-4-2-1-3-5-6;/h1-13,33H;1-13,33H,(H2,29,30,31);1-8,25H,9H2;1-5H,(H2,8,9);1H4.

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane has a molecular weight of 1693.63 g/mol, XLogP of 18.27, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;benzenecarbothioamide;N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane is sourced from PubChem (CID 163857032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).