ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate

C32H30N4O4S2 — CID 59447515

About ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate (PubChem CID 59447515) has the molecular formula C32H30N4O4S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 59447515
• Molecular Formula: C32H30N4O4S2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.17
• IUPAC Name: ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCOCc1ccccc1
• InChI: InChI=1S/C32H30N4O4S2/c1-2-40-30(38)28-27(16-18-39-20-21-9-4-3-5-10-21)42-32(34-28)36-17-15-22-11-8-12-23(24(22)19-36)29(37)35-31-33-25-13-6-7-14-26(25)41-31/h3-14H,2,15-20H2,1H3,(H,33,35,37)
• InChIKey: MQJVFDZUNRXGBW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate (CID 59447515) is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCOCc1ccccc1.

What is the InChIKey of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate?

The InChIKey is MQJVFDZUNRXGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c1-2-40-30(38)28-27(16-18-39-20-21-9-4-3-5-10-21)42-32(34-28)36-17-15-22-11-8-12-23(24(22)19-36)29(37)35-31-33-25-13-6-7-14-26(25)41-31/h3-14H,2,15-20H2,1H3,(H,33,35,37).

What are the key properties of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate?

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59447515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).