7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide

C12H13IN2OS — CID 10021401

IUPAC7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide
SMILESCOc1ccc2c(c1)CCc1sc(N)nc1-2.I
InChIInChI=1S/C12H12N2OS.HI/c1-15-8-3-4-9-7(6-8)2-5-10-11(9)14-12(13)16-10;/h3-4,6H,2,5H2,1H3,(H2,13,14);1H
InChIKeyWVBJVQQYYLULNU-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.12
Rot. Bonds1

About 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide

7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide (PubChem CID 10021401) has the molecular formula C12H13IN2OS and a molecular weight of 360.22 g/mol. Its IUPAC name is 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide.

Molecular Properties

Compound Name7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide
PubChem CID10021401
Molecular FormulaC12H13IN2OS
Molecular Weight360.22 g/mol
Exact Mass359.98
IUPAC Name7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide
SMILESCOc1ccc2c(c1)CCc1sc(N)nc1-2.I
InChIInChI=1S/C12H12N2OS.HI/c1-15-8-3-4-9-7(6-8)2-5-10-11(9)14-12(13)16-10;/h3-4,6H,2,5H2,1H3,(H2,13,14);1H
InChIKeyWVBJVQQYYLULNU-UHFFFAOYSA-N
XLogP3.12
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide?
The IUPAC name of 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide (CID 10021401) is 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide.
What is the SMILES notation for 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide?
The canonical SMILES for 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide is COc1ccc2c(c1)CCc1sc(N)nc1-2.I.
What is the InChIKey of 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide?
The InChIKey is WVBJVQQYYLULNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.HI/c1-15-8-3-4-9-7(6-8)2-5-10-11(9)14-12(13)16-10;/h3-4,6H,2,5H2,1H3,(H2,13,14);1H.
What are the key properties of 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide?
7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide has a molecular weight of 360.22 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine;hydroiodide is sourced from PubChem (CID 10021401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).