[1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate

C33H28N2O4S2 — CID 13096848

About [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate

[1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate (PubChem CID 13096848) has the molecular formula C33H28N2O4S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate
• PubChem CID: 13096848
• Molecular Formula: C33H28N2O4S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.15
• IUPAC Name: [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate
• SMILES: O=C(Cc1ccccc1)Oc1cc2c(cc1OC(=O)Cc1ccccc1)C(CSc1nc3ccccc3s1)NCC2
• InChI: InChI=1S/C33H28N2O4S2/c36-31(17-22-9-3-1-4-10-22)38-28-19-24-15-16-34-27(21-40-33-35-26-13-7-8-14-30(26)41-33)25(24)20-29(28)39-32(37)18-23-11-5-2-6-12-23/h1-14,19-20,27,34H,15-18,21H2
• InChIKey: QVVLKVMEOVSWRX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate?

The IUPAC name of [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate (CID 13096848) is [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate.

What is the SMILES notation for [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate?

The canonical SMILES for [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1cc2c(cc1OC(=O)Cc1ccccc1)C(CSc1nc3ccccc3s1)NCC2.

What is the InChIKey of [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate?

The InChIKey is QVVLKVMEOVSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4S2/c36-31(17-22-9-3-1-4-10-22)38-28-19-24-15-16-34-27(21-40-33-35-26-13-7-8-14-30(26)41-33)25(24)20-29(28)39-32(37)18-23-11-5-2-6-12-23/h1-14,19-20,27,34H,15-18,21H2.

What are the key properties of [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate?

[1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate has a molecular weight of 580.73 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-(2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinolin-6-yl] 2-phenylacetate is sourced from PubChem (CID 13096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).