methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate

C37H38N4O4S2Si — CID 90000452

About methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate

methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate (PubChem CID 90000452) has the molecular formula C37H38N4O4S2Si and a molecular weight of 694.96 g/mol. Its IUPAC name is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 90000452
• Molecular Formula: C37H38N4O4S2Si
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.21
• IUPAC Name: methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1C#CCc1ccccc1
• InChI: InChI=1S/C37H38N4O4S2Si/c1-44-35(43)33-32(19-10-14-26-12-6-5-7-13-26)47-36(39-33)40-21-20-27-15-11-16-28(29(27)24-40)34(42)41(25-45-22-23-48(2,3)4)37-38-30-17-8-9-18-31(30)46-37/h5-9,11-13,15-18H,14,20-25H2,1-4H3
• InChIKey: PPRPUUMYSJDYQP-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 84.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate (CID 90000452) is methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)N(COCC[Si](C)(C)C)c4nc5ccccc5s4)c3C2)sc1C#CCc1ccccc1.

What is the InChIKey of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate?

The InChIKey is PPRPUUMYSJDYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O4S2Si/c1-44-35(43)33-32(19-10-14-26-12-6-5-7-13-26)47-36(39-33)40-21-20-27-15-11-16-28(29(27)24-40)34(42)41(25-45-22-23-48(2,3)4)37-38-30-17-8-9-18-31(30)46-37/h5-9,11-13,15-18H,14,20-25H2,1-4H3.

What are the key properties of methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate?

methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate has a molecular weight of 694.96 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-[1,3-benzothiazol-2-yl(2-trimethylsilylethoxymethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenylprop-1-ynyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90000452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).