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

C15H20ClN5O2S — CID 67421855

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid
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)
InChIKeyPYPLURBHYMKYQD-UHFFFAOYSA-N
MW369.88 g/mol
LogP3.37
Rot. Bonds5

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid (PubChem CID 67421855) has the molecular formula C15H20ClN5O2S and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid
PubChem CID67421855
Molecular FormulaC15H20ClN5O2S
Molecular Weight369.88 g/mol
Exact Mass369.10
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid
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)
InChIKeyPYPLURBHYMKYQD-UHFFFAOYSA-N
XLogP3.37
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;hexanoic acid?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid (CID 67421855) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid 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;hexanoic acid?
The InChIKey is PYPLURBHYMKYQD-UHFFFAOYSA-N. 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).
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid has a molecular weight of 369.88 g/mol, XLogP of 3.37, 5 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;hexanoic acid is sourced from PubChem (CID 67421855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).