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

C29H32ClN3O3S — CID 86700231

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

ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700231) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-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-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700231
• Molecular Formula: C29H32ClN3O3S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.19
• IUPAC Name: ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-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(-c3ccc(NC)c(N)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H32ClN3O3S/c1-7-35-28(34)25(36-29(3,4)5)23-16(2)14-22-26(24(23)17-8-11-19(30)12-9-17)37-27(33-22)18-10-13-21(32-6)20(31)15-18/h8-15,25,32H,7,31H2,1-6H3/t25-/m0/s1
• InChIKey: QLUZKKXNCNWQBJ-VWLOTQADSA-N
• XLogP: 7.64
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-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-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700231) is ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-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-amino-4-(methylamino)phenyl]-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-amino-4-(methylamino)phenyl]-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(-c3ccc(NC)c(N)c3)sc2c1-c1ccc(Cl)cc1.

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

The InChIKey is QLUZKKXNCNWQBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32ClN3O3S/c1-7-35-28(34)25(36-29(3,4)5)23-16(2)14-22-26(24(23)17-8-11-19(30)12-9-17)37-27(33-22)18-10-13-21(32-6)20(31)15-18/h8-15,25,32H,7,31H2,1-6H3/t25-/m0/s1.

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

ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 538.11 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).