ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C35H31ClN4O4S — CID 86700172

About ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700172) has the molecular formula C35H31ClN4O4S and a molecular weight of 639.18 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700172
• Molecular Formula: C35H31ClN4O4S
• Molecular Weight: 639.18 g/mol
• Exact Mass: 638.18
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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(-n4ccc5cccnc5c4=O)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C35H31ClN4O4S/c1-6-43-34(42)30(44-35(3,4)5)27-20(2)18-25-31(28(27)21-9-11-24(36)12-10-21)45-32(39-25)23-13-16-37-26(19-23)40-17-14-22-8-7-15-38-29(22)33(40)41/h7-19,30H,6H2,1-5H3/t30-/m0/s1
• InChIKey: CIPCVTVTBHANQU-PMERELPUSA-N
• XLogP: 8.11
• TPSA: 96.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.18
LogP ≤ 5	8.11
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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700172) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-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(-n4ccc5cccnc5c4=O)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is CIPCVTVTBHANQU-PMERELPUSA-N. The full InChI is InChI=1S/C35H31ClN4O4S/c1-6-43-34(42)30(44-35(3,4)5)27-20(2)18-25-31(28(27)21-9-11-24(36)12-10-21)45-32(39-25)23-13-16-37-26(19-23)40-17-14-22-8-7-15-38-29(22)33(40)41/h7-19,30H,6H2,1-5H3/t30-/m0/s1.

What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 639.18 g/mol, XLogP of 8.11, 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-[2-(8-oxo-1,7-naphthyridin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).