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

C9H8ClN5S — CID 44539519

IUPAC5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILES[2H]C1([2H])N=C(Nc2c(Cl)ccc3nsnc23)NC1([2H])[2H]
InChIInChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/i3D2,4D2
InChIKeyXFYDIVBRZNQMJC-KHORGVISSA-N
MW257.74 g/mol
LogP1.72
Rot. Bonds1

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

5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 44539519) has the molecular formula C9H8ClN5S and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID44539519
Molecular FormulaC9H8ClN5S
Molecular Weight257.74 g/mol
Exact Mass257.04
IUPAC Name5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILES[2H]C1([2H])N=C(Nc2c(Cl)ccc3nsnc23)NC1([2H])[2H]
InChIInChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/i3D2,4D2
InChIKeyXFYDIVBRZNQMJC-KHORGVISSA-N
XLogP1.72
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (CID 44539519) is 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is [2H]C1([2H])N=C(Nc2c(Cl)ccc3nsnc23)NC1([2H])[2H].
What is the InChIKey of 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is XFYDIVBRZNQMJC-KHORGVISSA-N. The full InChI is InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/i3D2,4D2.
What are the key properties of 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 257.74 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,4,5,5-tetradeuterio-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 44539519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).