sodium 1,2-benzothiazol-3-olate

C7H4NNaOS — CID 102401883

IUPACsodium 1,2-benzothiazol-3-olate
SMILES[Na+].[O-]c1nsc2ccccc12
InChIInChI=1S/C7H5NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyCFMIJCAMTQLSTM-UHFFFAOYSA-M
MW173.17 g/mol
LogP-1.63
Rot. Bonds

About sodium 1,2-benzothiazol-3-olate

sodium 1,2-benzothiazol-3-olate (PubChem CID 102401883) has the molecular formula C7H4NNaOS and a molecular weight of 173.17 g/mol. Its IUPAC name is sodium 1,2-benzothiazol-3-olate.

Molecular Properties

Compound Namesodium 1,2-benzothiazol-3-olate
PubChem CID102401883
Molecular FormulaC7H4NNaOS
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Namesodium 1,2-benzothiazol-3-olate
SMILES[Na+].[O-]c1nsc2ccccc12
InChIInChI=1S/C7H5NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyCFMIJCAMTQLSTM-UHFFFAOYSA-M
XLogP-1.63
TPSA35.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 1,2-benzothiazol-3-olate with MolForge

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

Launch Full Analysis

Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
3-Octoxy-1,2-benzothiazole
CID 57398501
1,2-Benzisothiazole, 3-ethoxy-
CID 592150
3-Allyloxy-1,2-benzisothiazole
CID 56619872
1,2-Benzothiazol-3-yl trifluoromethanesulfonate
CID 18959454
3-(Fluoromethoxy)-1,2-benzothiazole
CID 139613345
3-Butoxy-1,2-benzisothiazole
CID 591887
Benzyldodecyldimethylammonium, salt with 1,2-benzisothiazol-3(2H)-one (1:1)
CID 71300773
(5-Fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
CID 130153425
Lithium 1,2-benzothiazol-3-olate
CID 170839090
2-(1,2-Benzothiazol-3-yloxy)acetonitrile
CID 13571135
1,2-Benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
CID 54014330

Frequently Asked Questions

What is the IUPAC name of sodium 1,2-benzothiazol-3-olate?
The IUPAC name of sodium 1,2-benzothiazol-3-olate (CID 102401883) is sodium 1,2-benzothiazol-3-olate.
What is the SMILES notation for sodium 1,2-benzothiazol-3-olate?
The canonical SMILES for sodium 1,2-benzothiazol-3-olate is [Na+].[O-]c1nsc2ccccc12.
What is the InChIKey of sodium 1,2-benzothiazol-3-olate?
The InChIKey is CFMIJCAMTQLSTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1,2-benzothiazol-3-olate?
sodium 1,2-benzothiazol-3-olate has a molecular weight of 173.17 g/mol, XLogP of -1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2-benzothiazol-3-olate is sourced from PubChem (CID 102401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).