[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine

C11H9ClN2O2S — CID 61281947

IUPAC[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
SMILESNCc1cnc(-c2cc(Cl)c3c(c2)OCO3)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-1-6(2-9-10(8)16-5-15-9)11-14-4-7(3-13)17-11/h1-2,4H,3,5,13H2
InChIKeyQIHVIABQBJPCAM-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.65
Rot. Bonds2

About [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine

[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine (PubChem CID 61281947) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
PubChem CID61281947
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine
SMILESNCc1cnc(-c2cc(Cl)c3c(c2)OCO3)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-1-6(2-9-10(8)16-5-15-9)11-14-4-7(3-13)17-11/h1-2,4H,3,5,13H2
InChIKeyQIHVIABQBJPCAM-UHFFFAOYSA-N
XLogP2.65
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine (CID 61281947) is [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine is NCc1cnc(-c2cc(Cl)c3c(c2)OCO3)s1.
What is the InChIKey of [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is QIHVIABQBJPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-8-1-6(2-9-10(8)16-5-15-9)11-14-4-7(3-13)17-11/h1-2,4H,3,5,13H2.
What are the key properties of [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine?
[2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 268.72 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 61281947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).