N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride

C12H10ClF2N3O3S — CID 126456739

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
SMILESCl.[H]/N=c1\sccn1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2N3O3S.ClH/c13-12(14)19-8-2-1-7(5-9(8)20-12)16-10(18)6-17-3-4-21-11(17)15;/h1-5,15H,6H2,(H,16,18);1H/b15-11-;
InChIKeyPKXRBDUOVRCTSU-PNCOJPCNSA-N
MW349.75 g/mol
LogP2.41
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride (PubChem CID 126456739) has the molecular formula C12H10ClF2N3O3S and a molecular weight of 349.75 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
PubChem CID126456739
Molecular FormulaC12H10ClF2N3O3S
Molecular Weight349.75 g/mol
Exact Mass349.01
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
SMILESCl.[H]/N=c1\sccn1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2N3O3S.ClH/c13-12(14)19-8-2-1-7(5-9(8)20-12)16-10(18)6-17-3-4-21-11(17)15;/h1-5,15H,6H2,(H,16,18);1H/b15-11-;
InChIKeyPKXRBDUOVRCTSU-PNCOJPCNSA-N
XLogP2.41
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride (CID 126456739) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride is Cl.[H]/N=c1\sccn1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride?
The InChIKey is PKXRBDUOVRCTSU-PNCOJPCNSA-N. The full InChI is InChI=1S/C12H9F2N3O3S.ClH/c13-12(14)19-8-2-1-7(5-9(8)20-12)16-10(18)6-17-3-4-21-11(17)15;/h1-5,15H,6H2,(H,16,18);1H/b15-11-;.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride has a molecular weight of 349.75 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 126456739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).