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

C12H14ClN5O2S — CID 67420726

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid
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)
InChIKeyWJRHDMRKJQIONS-UHFFFAOYSA-N
MW327.80 g/mol
LogP2.20
Rot. Bonds2

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid (PubChem CID 67420726) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid
PubChem CID67420726
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid
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)
InChIKeyWJRHDMRKJQIONS-UHFFFAOYSA-N
XLogP2.20
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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;propanoic acid?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid (CID 67420726) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid 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;propanoic acid?
The InChIKey is WJRHDMRKJQIONS-UHFFFAOYSA-N. 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).
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid has a molecular weight of 327.80 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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;propanoic acid is sourced from PubChem (CID 67420726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).