5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate

C12H13ClN5O2S- — CID 86658842

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate
SMILESCCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C3H6O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3(4)5/h1-2H,3-4H2,(H2,11,12,13);2H2,1H3,(H,4,5)/p-1
InChIKeyWJRHDMRKJQIONS-UHFFFAOYSA-M
MW326.79 g/mol
LogP0.86
Rot. Bonds2

About 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate (PubChem CID 86658842) has the molecular formula C12H13ClN5O2S- and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate
PubChem CID86658842
Molecular FormulaC12H13ClN5O2S-
Molecular Weight326.79 g/mol
Exact Mass326.05
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate
SMILESCCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C3H6O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3(4)5/h1-2H,3-4H2,(H2,11,12,13);2H2,1H3,(H,4,5)/p-1
InChIKeyWJRHDMRKJQIONS-UHFFFAOYSA-M
XLogP0.86
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate (CID 86658842) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate is CCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1.
What is the InChIKey of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate?
The InChIKey is WJRHDMRKJQIONS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClN5S.C3H6O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3(4)5/h1-2H,3-4H2,(H2,11,12,13);2H2,1H3,(H,4,5)/p-1.
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate has a molecular weight of 326.79 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoate is sourced from PubChem (CID 86658842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).