[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium

C12H17BrN5O3S+ — CID 122529405

IUPAC[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium
SMILESCNC(=O)C(CN1C(C)c2cc(Br)ccc2S1(O)O)N=[N+]=N
InChIInChI=1S/C12H16BrN5O3S/c1-7-9-5-8(13)3-4-11(9)22(20,21)18(7)6-10(16-17-14)12(19)15-2/h3-5,7,10,14H,6H2,1-2H3,(H2-,15,19,20,21)/p+1
InChIKeyHUQMQBALAGIVMJ-UHFFFAOYSA-O
MW391.27 g/mol
LogP2.52
Rot. Bonds4

About [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium

[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium (PubChem CID 122529405) has the molecular formula C12H17BrN5O3S+ and a molecular weight of 391.27 g/mol. Its IUPAC name is [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium
PubChem CID122529405
Molecular FormulaC12H17BrN5O3S+
Molecular Weight391.27 g/mol
Exact Mass390.02
IUPAC Name[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium
SMILESCNC(=O)C(CN1C(C)c2cc(Br)ccc2S1(O)O)N=[N+]=N
InChIInChI=1S/C12H16BrN5O3S/c1-7-9-5-8(13)3-4-11(9)22(20,21)18(7)6-10(16-17-14)12(19)15-2/h3-5,7,10,14H,6H2,1-2H3,(H2-,15,19,20,21)/p+1
InChIKeyHUQMQBALAGIVMJ-UHFFFAOYSA-O
XLogP2.52
TPSA123.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium 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 [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium?
The IUPAC name of [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium (CID 122529405) is [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium.
What is the SMILES notation for [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium?
The canonical SMILES for [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium is CNC(=O)C(CN1C(C)c2cc(Br)ccc2S1(O)O)N=[N+]=N.
What is the InChIKey of [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium?
The InChIKey is HUQMQBALAGIVMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrN5O3S/c1-7-9-5-8(13)3-4-11(9)22(20,21)18(7)6-10(16-17-14)12(19)15-2/h3-5,7,10,14H,6H2,1-2H3,(H2-,15,19,20,21)/p+1.
What are the key properties of [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium?
[3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium has a molecular weight of 391.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]imino-iminoazanium is sourced from PubChem (CID 122529405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).