6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine

C12H11ClN2O2S — CID 64993019

IUPAC6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1nccs1
InChIInChI=1S/C12H11ClN2O2S/c1-7(12-14-2-3-18-12)15-9-5-11-10(4-8(9)13)16-6-17-11/h2-5,7,15H,6H2,1H3
InChIKeyZXYXHFDACNYIIZ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.70
Rot. Bonds3

About 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine

6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 64993019) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID64993019
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1nccs1
InChIInChI=1S/C12H11ClN2O2S/c1-7(12-14-2-3-18-12)15-9-5-11-10(4-8(9)13)16-6-17-11/h2-5,7,15H,6H2,1H3
InChIKeyZXYXHFDACNYIIZ-UHFFFAOYSA-N
XLogP3.70
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine (CID 64993019) is 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1Cl)OCO2)c1nccs1.
What is the InChIKey of 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is ZXYXHFDACNYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7(12-14-2-3-18-12)15-9-5-11-10(4-8(9)13)16-6-17-11/h2-5,7,15H,6H2,1H3.
What are the key properties of 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 282.75 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 64993019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).