zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)

C26H8F8N2O2S2Zn — CID 139139002

IUPACzinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)
SMILES[O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[Zn+2]
InChIInChI=1S/2C13H5F4NOS.Zn/c2*14-7-8(15)10(17)12-11(9(7)16)18-13(20-12)5-3-1-2-4-6(5)19;/h2*1-4,19H;/q;;+2/p-2
InChIKeyRTJKASSDXHCYRR-UHFFFAOYSA-L
MW661.87 g/mol
LogP7.18
Rot. Bonds2

About zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)

zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) (PubChem CID 139139002) has the molecular formula C26H8F8N2O2S2Zn and a molecular weight of 661.87 g/mol. Its IUPAC name is zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate).

Molecular Properties

Compound Namezinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)
PubChem CID139139002
Molecular FormulaC26H8F8N2O2S2Zn
Molecular Weight661.87 g/mol
Exact Mass659.92
IUPAC Namezinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)
SMILES[O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[Zn+2]
InChIInChI=1S/2C13H5F4NOS.Zn/c2*14-7-8(15)10(17)12-11(9(7)16)18-13(20-12)5-3-1-2-4-6(5)19;/h2*1-4,19H;/q;;+2/p-2
InChIKeyRTJKASSDXHCYRR-UHFFFAOYSA-L
XLogP7.18
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) 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 zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)?
The IUPAC name of zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) (CID 139139002) is zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate).
What is the SMILES notation for zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)?
The canonical SMILES for zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) is [O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[O-]c1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2s1.[Zn+2].
What is the InChIKey of zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)?
The InChIKey is RTJKASSDXHCYRR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H5F4NOS.Zn/c2*14-7-8(15)10(17)12-11(9(7)16)18-13(20-12)5-3-1-2-4-6(5)19;/h2*1-4,19H;/q;;+2/p-2.
What are the key properties of zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)?
zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) has a molecular weight of 661.87 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate) is sourced from PubChem (CID 139139002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).