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

C11H8ClFN2O2S — CID 168580427

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine
SMILESFc1cc2c(cc1NCc1cnc(Cl)s1)OCO2
InChIInChI=1S/C11H8ClFN2O2S/c12-11-15-4-6(18-11)3-14-8-2-10-9(1-7(8)13)16-5-17-10/h1-2,4,14H,3,5H2
InChIKeyWSVNRLNJAOGMBY-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.28
Rot. Bonds3

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine (PubChem CID 168580427) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine
PubChem CID168580427
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine
SMILESFc1cc2c(cc1NCc1cnc(Cl)s1)OCO2
InChIInChI=1S/C11H8ClFN2O2S/c12-11-15-4-6(18-11)3-14-8-2-10-9(1-7(8)13)16-5-17-10/h1-2,4,14H,3,5H2
InChIKeyWSVNRLNJAOGMBY-UHFFFAOYSA-N
XLogP3.28
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.28
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 N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine (CID 168580427) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine is Fc1cc2c(cc1NCc1cnc(Cl)s1)OCO2.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine?
The InChIKey is WSVNRLNJAOGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-11-15-4-6(18-11)3-14-8-2-10-9(1-7(8)13)16-5-17-10/h1-2,4,14H,3,5H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine has a molecular weight of 286.72 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 168580427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).