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

C34H34ClN5O3S — CID 86700382

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700382) has the molecular formula C34H34ClN5O3S and a molecular weight of 628.20 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-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-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700382
• Molecular Formula: C34H34ClN5O3S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.21
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-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(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C34H34ClN5O3S/c1-8-42-33(41)29(43-34(3,4)5)27-19(2)15-24-30(28(27)20-9-12-23(35)13-10-20)44-32(38-24)25-18-39(6)31(37-25)21-11-14-26-22(16-21)17-36-40(26)7/h9-18,29H,8H2,1-7H3/t29-/m0/s1
• InChIKey: RUQFJJPTSWFTET-LJAQVGFWSA-N
• XLogP: 8.30
• TPSA: 84.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	8.30
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-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-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-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700382) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-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-2-(1-methylindazol-5-yl)imidazol-4-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-2-(1-methylindazol-5-yl)imidazol-4-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(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1.

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

The InChIKey is RUQFJJPTSWFTET-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H34ClN5O3S/c1-8-42-33(41)29(43-34(3,4)5)27-19(2)15-24-30(28(27)20-9-12-23(35)13-10-20)44-32(38-24)25-18-39(6)31(37-25)21-11-14-26-22(16-21)17-36-40(26)7/h9-18,29H,8H2,1-7H3/t29-/m0/s1.

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

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 628.20 g/mol, XLogP of 8.30, 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-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).