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

C31H36ClN5O3S — CID 86700336

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700336) has the molecular formula C31H36ClN5O3S and a molecular weight of 594.18 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700336
• Molecular Formula: C31H36ClN5O3S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.22
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nccc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H36ClN5O3S/c1-7-39-30(38)26(40-31(3,4)5)24-19(2)18-22-27(25(24)20-8-10-21(32)11-9-20)41-29(34-22)28-33-13-12-23(35-28)37-16-14-36(6)15-17-37/h8-13,18,26H,7,14-17H2,1-6H3/t26-/m0/s1
• InChIKey: MAKWJVZISHDZSU-SANMLTNESA-N
• XLogP: 6.55
• TPSA: 80.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700336) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-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(-c3nccc(N4CCN(C)CC4)n3)sc2c1-c1ccc(Cl)cc1.

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

The InChIKey is MAKWJVZISHDZSU-SANMLTNESA-N. The full InChI is InChI=1S/C31H36ClN5O3S/c1-7-39-30(38)26(40-31(3,4)5)24-19(2)18-22-27(25(24)20-8-10-21(32)11-9-20)41-29(34-22)28-33-13-12-23(35-28)37-16-14-36(6)15-17-37/h8-13,18,26H,7,14-17H2,1-6H3/t26-/m0/s1.

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 594.18 g/mol, XLogP of 6.55, 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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).