2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine

C20H23N8O2S2+ — CID 58976807

IUPAC2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)[n+](-c4nc5ccccc5s4)[nH]3)c2)CC1
InChIInChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25)/p+1
InChIKeyIJBIRPRRHJLQHS-UHFFFAOYSA-O
MW471.59 g/mol
LogP1.56
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine

2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine (PubChem CID 58976807) has the molecular formula C20H23N8O2S2+ and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine
PubChem CID58976807
Molecular FormulaC20H23N8O2S2+
Molecular Weight471.59 g/mol
Exact Mass471.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)[n+](-c4nc5ccccc5s4)[nH]3)c2)CC1
InChIInChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25)/p+1
InChIKeyIJBIRPRRHJLQHS-UHFFFAOYSA-O
XLogP1.56
TPSA124.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine (CID 58976807) is 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine is CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)[n+](-c4nc5ccccc5s4)[nH]3)c2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?
The InChIKey is IJBIRPRRHJLQHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N8O2S2/c1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20/h2-8,13H,9-12H2,1H3,(H3,21,22,24,25)/p+1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?
2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine has a molecular weight of 471.59 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine is sourced from PubChem (CID 58976807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).