tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide

C92H93Cl4F3N20O7S4 — CID 172944430

About tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide

tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide (PubChem CID 172944430) has the molecular formula C92H93Cl4F3N20O7S4 and a molecular weight of 1917.96 g/mol. Its IUPAC name is tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide
• PubChem CID: 172944430
• Molecular Formula: C92H93Cl4F3N20O7S4
• Molecular Weight: 1917.96 g/mol
• Exact Mass: 1914.51
• IUPAC Name: tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N/N=C/c1ncc[nH]1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C23H22ClF3N4O2S.C23H21ClN8OS.2C23H25ClN4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)28-15(10-16(32)33-22(3,4)5)19-29-30-21(31(19)20)23(25,26)27;1-12-13(2)34-23-20(12)21(15-4-6-16(24)7-5-15)28-17(22-31-29-14(3)32(22)23)10-19(33)30-27-11-18-25-8-9-26-18;2*1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h6-9,15H,10H2,1-5H3;4-9,11,17H,10H2,1-3H3,(H,25,26)(H,30,33);2*7-10,17H,11H2,1-6H3/b;27-11+
• InChIKey: GDKOKZNCTTUWCT-AIADXLKFSA-N
• XLogP: 21.37
• TPSA: 321.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.96
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide?

The IUPAC name of tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide (CID 172944430) is tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide.

What is the SMILES notation for tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide?

The canonical SMILES for tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N/N=C/c1ncc[nH]1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide?

The InChIKey is GDKOKZNCTTUWCT-AIADXLKFSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2S.C23H21ClN8OS.2C23H25ClN4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)28-15(10-16(32)33-22(3,4)5)19-29-30-21(31(19)20)23(25,26)27;1-12-13(2)34-23-20(12)21(15-4-6-16(24)7-5-15)28-17(22-31-29-14(3)32(22)23)10-19(33)30-27-11-18-25-8-9-26-18;2*1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h6-9,15H,10H2,1-5H3;4-9,11,17H,10H2,1-3H3,(H,25,26)(H,30,33);2*7-10,17H,11H2,1-6H3/b;27-11+;;.

What are the key properties of tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide?

tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide has a molecular weight of 1917.96 g/mol, XLogP of 21.37, 14 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;bis(tert-butyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate);2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 172944430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).