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

C33H35ClN4O3S — CID 86700356

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

ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700356) has the molecular formula C33H35ClN4O3S and a molecular weight of 603.19 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700356
• Molecular Formula: C33H35ClN4O3S
• Molecular Weight: 603.19 g/mol
• Exact Mass: 602.21
• IUPAC Name: ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4nc(C)n(C5CNC5)c4c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C33H35ClN4O3S/c1-7-40-32(39)29(41-33(4,5)6)27-18(2)14-25-30(28(27)20-8-11-22(34)12-9-20)42-31(37-25)21-10-13-24-26(15-21)38(19(3)36-24)23-16-35-17-23/h8-15,23,29,35H,7,16-17H2,1-6H3/t29-/m0/s1
• InChIKey: FLZNHCIVKFZOAT-LJAQVGFWSA-N
• XLogP: 7.81
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.19
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700356) is ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4nc(C)n(C5CNC5)c4c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FLZNHCIVKFZOAT-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35ClN4O3S/c1-7-40-32(39)29(41-33(4,5)6)27-18(2)14-25-30(28(27)20-8-11-22(34)12-9-20)42-31(37-25)21-10-13-24-26(15-21)38(19(3)36-24)23-16-35-17-23/h8-15,23,29,35H,7,16-17H2,1-6H3/t29-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 603.19 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[3-(azetidin-3-yl)-2-methylbenzimidazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).