zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)

C26H8F8N2O2S2Zn — CID 139139004

IUPACzinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)
SMILES[O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/2C13H5F4NOS.Zn/c2*14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13;/h2*1-4,19H;/q;;+2/p-2
InChIKeyJLOFNTVVUMXARF-UHFFFAOYSA-L
MW661.87 g/mol
LogP7.18
Rot. Bonds2

About zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)

zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate) (PubChem CID 139139004) has the molecular formula C26H8F8N2O2S2Zn and a molecular weight of 661.87 g/mol. Its IUPAC name is zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate).

Molecular Properties

Compound Namezinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)
PubChem CID139139004
Molecular FormulaC26H8F8N2O2S2Zn
Molecular Weight661.87 g/mol
Exact Mass659.92
IUPAC Namezinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)
SMILES[O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[Zn+2]
InChIInChI=1S/2C13H5F4NOS.Zn/c2*14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13;/h2*1-4,19H;/q;;+2/p-2
InChIKeyJLOFNTVVUMXARF-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'}

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Related Compounds

Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
2-[2-(2-Hydroxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]phenol
CID 136193960
2,5-Bis(benzo[d]thiazol-2-yl)phenol
CID 136449466
9,9-Diphenyl-8-oxa-17-thia-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
CID 139160726
2-[1-(1,3-Benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 3627753
[2-(1,3-Benzothiazol-2-yl)phenyl] trifluoromethanesulfonate
CID 87574041
Bis[2-(2-benzothiazolyl)phenolato]zinc(II)
CID 135980023
Tris(2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol);ZINC
CID 136205201
2-(2-Hydroxy-3,4,5,6-tetrafluorophenyl)benzothiazole
CID 136865282
[2-(1,3-Benzothiazol-2-yl)-5-fluorophenyl] trifluoromethanesulfonate
CID 152170299
CID 158242760
CID 158242760

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)?
The IUPAC name of zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate) (CID 139139004) is zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate).
What is the SMILES notation for zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)?
The canonical SMILES for zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate) is [O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[O-]c1c(F)c(F)c(F)c(F)c1-c1nc2ccccc2s1.[Zn+2].
What is the InChIKey of zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)?
The InChIKey is JLOFNTVVUMXARF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H5F4NOS.Zn/c2*14-8-7(12(19)11(17)10(16)9(8)15)13-18-5-3-1-2-4-6(5)20-13;/h2*1-4,19H;/q;;+2/p-2.
What are the key properties of zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)?
zinc bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate) 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-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate) is sourced from PubChem (CID 139139004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).