3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride

C11H9ClF2N2O2S — CID 22114897

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc(C)cn1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8F2N2O2S.ClH/c1-6-5-15(10(14)18-6)7-3-2-4-8-9(7)17-11(12,13)16-8;/h2-5,14H,1H3;1H/b14-10-;
InChIKeyDUBPQMVNXGXBKM-DZOOLQPHSA-N
MW306.72 g/mol
LogP3.07
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride (PubChem CID 22114897) has the molecular formula C11H9ClF2N2O2S and a molecular weight of 306.72 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride
PubChem CID22114897
Molecular FormulaC11H9ClF2N2O2S
Molecular Weight306.72 g/mol
Exact Mass306.00
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc(C)cn1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8F2N2O2S.ClH/c1-6-5-15(10(14)18-6)7-3-2-4-8-9(7)17-11(12,13)16-8;/h2-5,14H,1H3;1H/b14-10-;
InChIKeyDUBPQMVNXGXBKM-DZOOLQPHSA-N
XLogP3.07
TPSA47.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride (CID 22114897) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride is Cl.[H]/N=c1\sc(C)cn1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride?
The InChIKey is DUBPQMVNXGXBKM-DZOOLQPHSA-N. The full InChI is InChI=1S/C11H8F2N2O2S.ClH/c1-6-5-15(10(14)18-6)7-3-2-4-8-9(7)17-11(12,13)16-8;/h2-5,14H,1H3;1H/b14-10-;.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride has a molecular weight of 306.72 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine;hydrochloride is sourced from PubChem (CID 22114897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).