lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium

C13H11LrN2S- — CID 88971383

IUPAClawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium
SMILES[CH2-][NH2+]c1cc2sc(C)nc2c2[c-]cccc12.[Lr]
InChIInChI=1S/C13H11N2S.Lr/c1-8-15-13-10-6-4-3-5-9(10)11(14-2)7-12(13)16-8;/h3-5,7H,2,14H2,1H3;/q-1;
InChIKeyBMOILVFJAVZOIX-UHFFFAOYSA-N
MW489.31 g/mol
LogP2.54
Rot. Bonds1

About lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium

lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium (PubChem CID 88971383) has the molecular formula C13H11LrN2S- and a molecular weight of 489.31 g/mol. Its IUPAC name is lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium.

Molecular Properties

Compound Namelawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium
PubChem CID88971383
Molecular FormulaC13H11LrN2S-
Molecular Weight489.31 g/mol
Exact Mass489.17
IUPAC Namelawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium
SMILES[CH2-][NH2+]c1cc2sc(C)nc2c2[c-]cccc12.[Lr]
InChIInChI=1S/C13H11N2S.Lr/c1-8-15-13-10-6-4-3-5-9(10)11(14-2)7-12(13)16-8;/h3-5,7H,2,14H2,1H3;/q-1;
InChIKeyBMOILVFJAVZOIX-UHFFFAOYSA-N
XLogP2.54
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium?
The IUPAC name of lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium (CID 88971383) is lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium.
What is the SMILES notation for lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium?
The canonical SMILES for lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium is [CH2-][NH2+]c1cc2sc(C)nc2c2[c-]cccc12.[Lr].
What is the InChIKey of lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium?
The InChIKey is BMOILVFJAVZOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2S.Lr/c1-8-15-13-10-6-4-3-5-9(10)11(14-2)7-12(13)16-8;/h3-5,7H,2,14H2,1H3;/q-1;.
What are the key properties of lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium?
lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium has a molecular weight of 489.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lawrencium;methanidyl-(2-methyl-9H-benzo[e][1,3]benzothiazol-9-id-5-yl)azanium is sourced from PubChem (CID 88971383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).