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

C36H41ClN4O4S — CID 86700156

IUPACethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H41ClN4O4S/c1-8-44-34(42)31(45-36(3,4)5)29-21(2)19-26-32(30(29)22-9-12-24(37)13-10-22)46-33(38-26)23-11-14-27-28(20-23)41(35(43)40(27)7)25-15-17-39(6)18-16-25/h9-14,19-20,25,31H,8,15-18H2,1-7H3/t31-/m0/s1
InChIKeyLFDKDGSLRGFUJY-HKBQPEDESA-N
MW661.27 g/mol
LogP7.93
Rot. Bonds7

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700156) has the molecular formula C36H41ClN4O4S and a molecular weight of 661.27 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86700156
Molecular FormulaC36H41ClN4O4S
Molecular Weight661.27 g/mol
Exact Mass660.25
IUPAC Nameethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H41ClN4O4S/c1-8-44-34(42)31(45-36(3,4)5)29-21(2)19-26-32(30(29)22-9-12-24(37)13-10-22)46-33(38-26)23-11-14-27-28(20-23)41(35(43)40(27)7)25-15-17-39(6)18-16-25/h9-14,19-20,25,31H,8,15-18H2,1-7H3/t31-/m0/s1
InChIKeyLFDKDGSLRGFUJY-HKBQPEDESA-N
XLogP7.93
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.27
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-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-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700156) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-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-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-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-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LFDKDGSLRGFUJY-HKBQPEDESA-N. The full InChI is InChI=1S/C36H41ClN4O4S/c1-8-44-34(42)31(45-36(3,4)5)29-21(2)19-26-32(30(29)22-9-12-24(37)13-10-22)46-33(38-26)23-11-14-27-28(20-23)41(35(43)40(27)7)25-15-17-39(6)18-16-25/h9-14,19-20,25,31H,8,15-18H2,1-7H3/t31-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 661.27 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).