ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

C54H52IN9O6S4 — CID 159165854

About ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 159165854) has the molecular formula C54H52IN9O6S4 and a molecular weight of 1178.24 g/mol. Its IUPAC name is ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 159165854
• Molecular Formula: C54H52IN9O6S4
• Molecular Weight: 1178.24 g/mol
• Exact Mass: 1177.20
• IUPAC Name: ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCc3cccc(C(=O)Cc4nc5ccccc5s4)c3C2)sc1CCCI.CCOC(=O)c1nc(N2CCc3cccc(C(=O)Cc4nc5ccccc5s4)c3C2)sc1CCCN=[N+]=[N-]
• InChI: InChI=1S/C27H26IN3O3S2.C27H26N6O3S2/c1-2-34-26(33)25-23(11-6-13-28)36-27(30-25)31-14-12-17-7-5-8-18(19(17)16-31)21(32)15-24-29-20-9-3-4-10-22(20)35-24;1-2-36-26(35)25-23(11-6-13-29-32-28)38-27(31-25)33-14-12-17-7-5-8-18(19(17)16-33)21(34)15-24-30-20-9-3-4-10-22(20)37-24/h3-5,7-10H,2,6,11-16H2,1H3;3-5,7-10H,2,6,11-16H2,1H3
• InChIKey: KLBGKKYRHDUJRR-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 193.54 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.24
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (CID 159165854) is ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Cc4nc5ccccc5s4)c3C2)sc1CCCI.CCOC(=O)c1nc(N2CCc3cccc(C(=O)Cc4nc5ccccc5s4)c3C2)sc1CCCN=[N+]=[N-].

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

The InChIKey is KLBGKKYRHDUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26IN3O3S2.C27H26N6O3S2/c1-2-34-26(33)25-23(11-6-13-28)36-27(30-25)31-14-12-17-7-5-8-18(19(17)16-31)21(32)15-24-29-20-9-3-4-10-22(20)35-24;1-2-36-26(35)25-23(11-6-13-29-32-28)38-27(31-25)33-14-12-17-7-5-8-18(19(17)16-33)21(34)15-24-30-20-9-3-4-10-22(20)37-24/h3-5,7-10H,2,6,11-16H2,1H3;3-5,7-10H,2,6,11-16H2,1H3.

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

ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 1178.24 g/mol, XLogP of 12.45, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-azidopropyl)-2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159165854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).