ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate

C10H11ClN4OS — CID 123391459

IUPACethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate
SMILES[H]/N=C(/CNc1c(Cl)ccc2nsnc12)OCC
InChIInChI=1S/C10H11ClN4OS/c1-2-16-8(12)5-13-9-6(11)3-4-7-10(9)15-17-14-7/h3-4,12-13H,2,5H2,1H3/b12-8-
InChIKeyZEYOCWRSXUOHDR-WQLSENKSSA-N
MW270.74 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate

ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate (PubChem CID 123391459) has the molecular formula C10H11ClN4OS and a molecular weight of 270.74 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate
PubChem CID123391459
Molecular FormulaC10H11ClN4OS
Molecular Weight270.74 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate
SMILES[H]/N=C(/CNc1c(Cl)ccc2nsnc12)OCC
InChIInChI=1S/C10H11ClN4OS/c1-2-16-8(12)5-13-9-6(11)3-4-7-10(9)15-17-14-7/h3-4,12-13H,2,5H2,1H3/b12-8-
InChIKeyZEYOCWRSXUOHDR-WQLSENKSSA-N
XLogP2.77
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate?
The IUPAC name of ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate (CID 123391459) is ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate.
What is the SMILES notation for ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate?
The canonical SMILES for ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate is [H]/N=C(/CNc1c(Cl)ccc2nsnc12)OCC.
What is the InChIKey of ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate?
The InChIKey is ZEYOCWRSXUOHDR-WQLSENKSSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-2-16-8(12)5-13-9-6(11)3-4-7-10(9)15-17-14-7/h3-4,12-13H,2,5H2,1H3/b12-8-.
What are the key properties of ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate?
ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate has a molecular weight of 270.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethanimidate is sourced from PubChem (CID 123391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).