lithium 3H-2,1-benzothiazol-3-ide

C7H4LiNS — CID 135051208

IUPAClithium 3H-2,1-benzothiazol-3-ide
SMILES[Li+].[c-]1snc2ccccc12
InChIInChI=1S/C7H4NS.Li/c1-2-4-7-6(3-1)5-9-8-7;/h1-4H;/q-1;+1
InChIKeyICBJCQAVQIAZON-UHFFFAOYSA-N
MW141.12 g/mol
LogP-0.90
Rot. Bonds

About lithium 3H-2,1-benzothiazol-3-ide

lithium 3H-2,1-benzothiazol-3-ide (PubChem CID 135051208) has the molecular formula C7H4LiNS and a molecular weight of 141.12 g/mol. Its IUPAC name is lithium 3H-2,1-benzothiazol-3-ide.

Molecular Properties

Compound Namelithium 3H-2,1-benzothiazol-3-ide
PubChem CID135051208
Molecular FormulaC7H4LiNS
Molecular Weight141.12 g/mol
Exact Mass141.02
IUPAC Namelithium 3H-2,1-benzothiazol-3-ide
SMILES[Li+].[c-]1snc2ccccc12
InChIInChI=1S/C7H4NS.Li/c1-2-4-7-6(3-1)5-9-8-7;/h1-4H;/q-1;+1
InChIKeyICBJCQAVQIAZON-UHFFFAOYSA-N
XLogP-0.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.12
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenazine;silver
CID 175026023
hydron;phenazine
CID 175446889
potassium 2-methyl-3H-indazol-3-ide
CID 177051291
2-ethyl-1,3-benzothiazole
CID 123878265
lithium 1,2-dihydrobenzimidazol-2-ide
CID 140676611
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
3-fluoro-2,1-benzothiazole
CID 150636202
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 893880
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
iron;quinoxaline
CID 161047921
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
2H-1,3-benzothiazol-2-ide;copper(1+);phosphane
CID 134942814

Frequently Asked Questions

What is the IUPAC name of lithium 3H-2,1-benzothiazol-3-ide?
The IUPAC name of lithium 3H-2,1-benzothiazol-3-ide (CID 135051208) is lithium 3H-2,1-benzothiazol-3-ide.
What is the SMILES notation for lithium 3H-2,1-benzothiazol-3-ide?
The canonical SMILES for lithium 3H-2,1-benzothiazol-3-ide is [Li+].[c-]1snc2ccccc12.
What is the InChIKey of lithium 3H-2,1-benzothiazol-3-ide?
The InChIKey is ICBJCQAVQIAZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NS.Li/c1-2-4-7-6(3-1)5-9-8-7;/h1-4H;/q-1;+1.
What are the key properties of lithium 3H-2,1-benzothiazol-3-ide?
lithium 3H-2,1-benzothiazol-3-ide has a molecular weight of 141.12 g/mol, XLogP of -0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3H-2,1-benzothiazol-3-ide is sourced from PubChem (CID 135051208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).