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

C15H19ClN5O2S- — CID 86658843

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate
SMILESCCCCCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C6H12O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3-4-5-6(7)8/h1-2H,3-4H2,(H2,11,12,13);2-5H2,1H3,(H,7,8)/p-1
InChIKeyPYPLURBHYMKYQD-UHFFFAOYSA-M
MW368.87 g/mol
LogP2.03
Rot. Bonds5

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate (PubChem CID 86658843) has the molecular formula C15H19ClN5O2S- and a molecular weight of 368.87 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate
PubChem CID86658843
Molecular FormulaC15H19ClN5O2S-
Molecular Weight368.87 g/mol
Exact Mass368.10
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate
SMILESCCCCCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C6H12O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3-4-5-6(7)8/h1-2H,3-4H2,(H2,11,12,13);2-5H2,1H3,(H,7,8)/p-1
InChIKeyPYPLURBHYMKYQD-UHFFFAOYSA-M
XLogP2.03
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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;hexanoate?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate (CID 86658843) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate is CCCCCC(=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;hexanoate?
The InChIKey is PYPLURBHYMKYQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClN5S.C6H12O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-3-4-5-6(7)8/h1-2H,3-4H2,(H2,11,12,13);2-5H2,1H3,(H,7,8)/p-1.
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoate has a molecular weight of 368.87 g/mol, XLogP of 2.03, 5 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;hexanoate is sourced from PubChem (CID 86658843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).