ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H31ClF3N3O6S2 — CID 86700185

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(OS(=O)(=O)C(F)(F)F)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C37H31ClF3N3O6S2/c1-6-48-35(45)32(49-36(3,4)5)30-20(2)17-28-33(31(30)21-7-11-25(38)12-8-21)51-34(44-28)24-15-16-42-27(19-24)23-9-13-26-22(18-23)10-14-29(43-26)50-52(46,47)37(39,40)41/h7-19,32H,6H2,1-5H3/t32-/m0/s1
InChIKeyXGKLSZVVQZOJKK-YTTGMZPUSA-N
MW770.25 g/mol
LogP9.85
Rot. Bonds9

About ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700185) has the molecular formula C37H31ClF3N3O6S2 and a molecular weight of 770.25 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700185
Molecular FormulaC37H31ClF3N3O6S2
Molecular Weight770.25 g/mol
Exact Mass769.13
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(OS(=O)(=O)C(F)(F)F)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C37H31ClF3N3O6S2/c1-6-48-35(45)32(49-36(3,4)5)30-20(2)17-28-33(31(30)21-7-11-25(38)12-8-21)51-34(44-28)24-15-16-42-27(19-24)23-9-13-26-22(18-23)10-14-29(43-26)50-52(46,47)37(39,40)41/h7-19,32H,6H2,1-5H3/t32-/m0/s1
InChIKeyXGKLSZVVQZOJKK-YTTGMZPUSA-N
XLogP9.85
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.25
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700185) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(OS(=O)(=O)C(F)(F)F)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XGKLSZVVQZOJKK-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H31ClF3N3O6S2/c1-6-48-35(45)32(49-36(3,4)5)30-20(2)17-28-33(31(30)21-7-11-25(38)12-8-21)51-34(44-28)24-15-16-42-27(19-24)23-9-13-26-22(18-23)10-14-29(43-26)50-52(46,47)37(39,40)41/h7-19,32H,6H2,1-5H3/t32-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 770.25 g/mol, XLogP of 9.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(trifluoromethylsulfonyloxy)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).