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

C31H27IN4O4S2 — CID 167519678

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

methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 167519678) has the molecular formula C31H27IN4O4S2 and a molecular weight of 710.62 g/mol. Its IUPAC name is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 167519678
• Molecular Formula: C31H27IN4O4S2
• Molecular Weight: 710.62 g/mol
• Exact Mass: 710.05
• IUPAC Name: methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(I)cc1
• InChI: InChI=1S/C31H27IN4O4S2/c1-39-29(38)27-26(10-5-17-40-21-13-11-20(32)12-14-21)42-31(34-27)36-16-15-19-6-4-7-22(23(19)18-36)28(37)35-30-33-24-8-2-3-9-25(24)41-30/h2-4,6-9,11-14H,5,10,15-18H2,1H3,(H,33,35,37)
• InChIKey: HPOZCILVKPNTQK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate (CID 167519678) is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(I)cc1.

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

The InChIKey is HPOZCILVKPNTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27IN4O4S2/c1-39-29(38)27-26(10-5-17-40-21-13-11-20(32)12-14-21)42-31(34-27)36-16-15-19-6-4-7-22(23(19)18-36)28(37)35-30-33-24-8-2-3-9-25(24)41-30/h2-4,6-9,11-14H,5,10,15-18H2,1H3,(H,33,35,37).

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

methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 710.62 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).