(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide

C13H13IN2O2S — CID 10200261

IUPAC(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide
SMILESCC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2.I
InChIInChI=1S/C13H12N2O2S.HI/c1-7(16)17-9-3-4-10-8(6-9)2-5-11-12(10)15-13(14)18-11;/h3-4,6H,2,5H2,1H3,(H2,14,15);1H
InChIKeyRZVHNWFWKMVRSL-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.03
Rot. Bonds1

About (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide

(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide (PubChem CID 10200261) has the molecular formula C13H13IN2O2S and a molecular weight of 388.23 g/mol. Its IUPAC name is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide.

Molecular Properties

Compound Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide
PubChem CID10200261
Molecular FormulaC13H13IN2O2S
Molecular Weight388.23 g/mol
Exact Mass387.97
IUPAC Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide
SMILESCC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2.I
InChIInChI=1S/C13H12N2O2S.HI/c1-7(16)17-9-3-4-10-8(6-9)2-5-11-12(10)15-13(14)18-11;/h3-4,6H,2,5H2,1H3,(H2,14,15);1H
InChIKeyRZVHNWFWKMVRSL-UHFFFAOYSA-N
XLogP3.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide?
The IUPAC name of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide (CID 10200261) is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide.
What is the SMILES notation for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide?
The canonical SMILES for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide is CC(=O)Oc1ccc2c(c1)CCc1sc(N)nc1-2.I.
What is the InChIKey of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide?
The InChIKey is RZVHNWFWKMVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.HI/c1-7(16)17-9-3-4-10-8(6-9)2-5-11-12(10)15-13(14)18-11;/h3-4,6H,2,5H2,1H3,(H2,14,15);1H.
What are the key properties of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide?
(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide has a molecular weight of 388.23 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-7-yl) acetate;hydroiodide is sourced from PubChem (CID 10200261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).