2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H13BrN2O2S — CID 62080430

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3cc(Br)c4c(c3)OCO4)sc21
InChIInChI=1S/C14H13BrN2O2S/c15-8-4-7(5-11-12(8)19-6-18-11)14-17-10-3-1-2-9(16)13(10)20-14/h4-5,9H,1-3,6,16H2
InChIKeyXWKFUHOYBWVNIE-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.64
Rot. Bonds1

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62080430) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62080430
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3cc(Br)c4c(c3)OCO4)sc21
InChIInChI=1S/C14H13BrN2O2S/c15-8-4-7(5-11-12(8)19-6-18-11)14-17-10-3-1-2-9(16)13(10)20-14/h4-5,9H,1-3,6,16H2
InChIKeyXWKFUHOYBWVNIE-UHFFFAOYSA-N
XLogP3.64
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62080430) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(-c3cc(Br)c4c(c3)OCO4)sc21.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is XWKFUHOYBWVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-8-4-7(5-11-12(8)19-6-18-11)14-17-10-3-1-2-9(16)13(10)20-14/h4-5,9H,1-3,6,16H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 353.24 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62080430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).