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

C13H15ClN5O3S- — CID 86658845

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate
SMILESCCOCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C4H8O3/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-7-3-4(5)6/h1-2H,3-4H2,(H2,11,12,13);2-3H2,1H3,(H,5,6)/p-1
InChIKeyHVFROXBGRCMXGE-UHFFFAOYSA-M
MW356.82 g/mol
LogP0.49
Rot. Bonds4

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate (PubChem CID 86658845) has the molecular formula C13H15ClN5O3S- and a molecular weight of 356.82 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate
PubChem CID86658845
Molecular FormulaC13H15ClN5O3S-
Molecular Weight356.82 g/mol
Exact Mass356.06
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate
SMILESCCOCC(=O)[O-].Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C4H8O3/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-7-3-4(5)6/h1-2H,3-4H2,(H2,11,12,13);2-3H2,1H3,(H,5,6)/p-1
InChIKeyHVFROXBGRCMXGE-UHFFFAOYSA-M
XLogP0.49
TPSA111.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate with MolForge

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Related Compounds

acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 46243780
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;methane
CID 162246950
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine formate
CID 86658841
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
CID 67512690
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 70343693
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;ethanol
CID 122517146
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)acetamide
CID 126456190
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
5-chloro-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65452154
[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]-phenylmethanone
CID 170694561

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;2-ethoxyacetate?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate (CID 86658845) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate is CCOCC(=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;2-ethoxyacetate?
The InChIKey is HVFROXBGRCMXGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClN5S.C4H8O3/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2-7-3-4(5)6/h1-2H,3-4H2,(H2,11,12,13);2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2-ethoxyacetate has a molecular weight of 356.82 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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;2-ethoxyacetate is sourced from PubChem (CID 86658845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).