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

C38H37ClN4O3S — CID 158427250

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

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158427250) has the molecular formula C38H37ClN4O3S and a molecular weight of 665.26 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158427250
• Molecular Formula: C38H37ClN4O3S
• Molecular Weight: 665.26 g/mol
• Exact Mass: 664.23
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-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(-c3ccnc(-c4ccc5c(cnn5C5CCC5)c4)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C38H37ClN4O3S/c1-6-45-37(44)34(46-38(3,4)5)32-22(2)18-30-35(33(32)23-10-13-27(39)14-11-23)47-36(42-30)25-16-17-40-29(20-25)24-12-15-31-26(19-24)21-41-43(31)28-8-7-9-28/h10-21,28,34H,6-9H2,1-5H3/t34-/m0/s1
• InChIKey: VPOGTMGDJAAXJH-UMSFTDKQSA-N
• XLogP: 10.15
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.26
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158427250) is ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-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(-c3ccnc(-c4ccc5c(cnn5C5CCC5)c4)c3)sc2c1-c1ccc(Cl)cc1.

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

The InChIKey is VPOGTMGDJAAXJH-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H37ClN4O3S/c1-6-45-37(44)34(46-38(3,4)5)32-22(2)18-30-35(33(32)23-10-13-27(39)14-11-23)47-36(42-30)25-16-17-40-29(20-25)24-12-15-31-26(19-24)21-41-43(31)28-8-7-9-28/h10-21,28,34H,6-9H2,1-5H3/t34-/m0/s1.

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

ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 665.26 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158427250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).