[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate

C21H20N2O4S2 — CID 13096847

IUPAC[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)C(CSc1nc3ccccc3s1)NCC2
InChIInChI=1S/C21H20N2O4S2/c1-12(24)26-18-9-14-7-8-22-17(15(14)10-19(18)27-13(2)25)11-28-21-23-16-5-3-4-6-20(16)29-21/h3-6,9-10,17,22H,7-8,11H2,1-2H3
InChIKeyOLVGXAGZCRALMT-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.13
Rot. Bonds5

About [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate

[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate (PubChem CID 13096847) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate
PubChem CID13096847
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)C(CSc1nc3ccccc3s1)NCC2
InChIInChI=1S/C21H20N2O4S2/c1-12(24)26-18-9-14-7-8-22-17(15(14)10-19(18)27-13(2)25)11-28-21-23-16-5-3-4-6-20(16)29-21/h3-6,9-10,17,22H,7-8,11H2,1-2H3
InChIKeyOLVGXAGZCRALMT-UHFFFAOYSA-N
XLogP4.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate?
The IUPAC name of [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate (CID 13096847) is [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate.
What is the SMILES notation for [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate?
The canonical SMILES for [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate is CC(=O)Oc1cc2c(cc1OC(C)=O)C(CSc1nc3ccccc3s1)NCC2.
What is the InChIKey of [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate?
The InChIKey is OLVGXAGZCRALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-12(24)26-18-9-14-7-8-22-17(15(14)10-19(18)27-13(2)25)11-28-21-23-16-5-3-4-6-20(16)29-21/h3-6,9-10,17,22H,7-8,11H2,1-2H3.
What are the key properties of [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate?
[7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate has a molecular weight of 428.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-1-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl] acetate is sourced from PubChem (CID 13096847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).