sodium 1,3-benzothiazol-7a-ide-2-thione

C7H4NNaS2 — CID 170920424

IUPACsodium 1,3-benzothiazol-7a-ide-2-thione
SMILESS=c1nc2cccc[c-]2s1.[Na+]
InChIInChI=1S/C7H4NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H;/q-1;+1
InChIKeyZJPMLOOODQRZMC-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.25
Rot. Bonds

About sodium 1,3-benzothiazol-7a-ide-2-thione

sodium 1,3-benzothiazol-7a-ide-2-thione (PubChem CID 170920424) has the molecular formula C7H4NNaS2 and a molecular weight of 189.24 g/mol. Its IUPAC name is sodium 1,3-benzothiazol-7a-ide-2-thione.

Molecular Properties

Compound Namesodium 1,3-benzothiazol-7a-ide-2-thione
PubChem CID170920424
Molecular FormulaC7H4NNaS2
Molecular Weight189.24 g/mol
Exact Mass188.97
IUPAC Namesodium 1,3-benzothiazol-7a-ide-2-thione
SMILESS=c1nc2cccc[c-]2s1.[Na+]
InChIInChI=1S/C7H4NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H;/q-1;+1
InChIKeyZJPMLOOODQRZMC-UHFFFAOYSA-N
XLogP-0.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
2H-1,3-benzothiazole-4-thione
CID 153746536
4H-1,3-benzothiazol-2-one
CID 174659876
7aH-1,3-benzothiazole-2-thione
CID 170920425

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-benzothiazol-7a-ide-2-thione?
The IUPAC name of sodium 1,3-benzothiazol-7a-ide-2-thione (CID 170920424) is sodium 1,3-benzothiazol-7a-ide-2-thione.
What is the SMILES notation for sodium 1,3-benzothiazol-7a-ide-2-thione?
The canonical SMILES for sodium 1,3-benzothiazol-7a-ide-2-thione is S=c1nc2cccc[c-]2s1.[Na+].
What is the InChIKey of sodium 1,3-benzothiazol-7a-ide-2-thione?
The InChIKey is ZJPMLOOODQRZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H;/q-1;+1.
What are the key properties of sodium 1,3-benzothiazol-7a-ide-2-thione?
sodium 1,3-benzothiazol-7a-ide-2-thione has a molecular weight of 189.24 g/mol, XLogP of -0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-benzothiazol-7a-ide-2-thione is sourced from PubChem (CID 170920424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).