[2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

C36H36Cl3F2N7O5S — CID 10212878

About [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

[2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (PubChem CID 10212878) has the molecular formula C36H36Cl3F2N7O5S and a molecular weight of 823.15 g/mol. Its IUPAC name is [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.

Molecular Properties

• Compound Name: [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
• PubChem CID: 10212878
• Molecular Formula: C36H36Cl3F2N7O5S
• Molecular Weight: 823.15 g/mol
• Exact Mass: 821.15
• IUPAC Name: [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
• SMILES: CNCC(=O)OCc1c(Cl)cccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]
• InChI: InChI=1S/C36H35ClF2N7O5S.2ClH/c1-22(34-43-31(18-52-34)25-10-8-24(15-40)9-11-25)36(49,28-14-26(38)12-13-30(28)39)19-46-21-45(20-42-46)23(2)51-35(48)44(4)32-7-5-6-29(37)27(32)17-50-33(47)16-41-3;;/h5-14,18,20-23,41,49H,16-17,19H2,1-4H3;2*1H/q+1;;/p-1
• InChIKey: ZTAGHKBPQDCCFS-UHFFFAOYSA-M
• XLogP: 3.27
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.15
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The IUPAC name of [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (CID 10212878) is [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.

What is the SMILES notation for [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The canonical SMILES for [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is CNCC(=O)OCc1c(Cl)cccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-].

What is the InChIKey of [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The InChIKey is ZTAGHKBPQDCCFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35ClF2N7O5S.2ClH/c1-22(34-43-31(18-52-34)25-10-8-24(15-40)9-11-25)36(49,28-14-26(38)12-13-30(28)39)19-46-21-45(20-42-46)23(2)51-35(48)44(4)32-7-5-6-29(37)27(32)17-50-33(47)16-41-3;;/h5-14,18,20-23,41,49H,16-17,19H2,1-4H3;2*1H/q+1;;/p-1.

What are the key properties of [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

[2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride has a molecular weight of 823.15 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is sourced from PubChem (CID 10212878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).