zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)

C34H24F2N4O2S2Zn — CID 53474272

IUPACzinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)
SMILESCc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].Cc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].[Zn+2]
InChIInChI=1S/2C17H13FN2OS.Zn/c2*1-11-3-2-4-13(16(11)21)9-19-17-20-15(10-22-17)12-5-7-14(18)8-6-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;
InChIKeySQSGYRVDAFSNBB-QHQAJOGDSA-L
MW688.11 g/mol
LogP8.16
Rot. Bonds6

About zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)

zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate) (PubChem CID 53474272) has the molecular formula C34H24F2N4O2S2Zn and a molecular weight of 688.11 g/mol. Its IUPAC name is zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate).

Molecular Properties

Compound Namezinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)
PubChem CID53474272
Molecular FormulaC34H24F2N4O2S2Zn
Molecular Weight688.11 g/mol
Exact Mass686.06
IUPAC Namezinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)
SMILESCc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].Cc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].[Zn+2]
InChIInChI=1S/2C17H13FN2OS.Zn/c2*1-11-3-2-4-13(16(11)21)9-19-17-20-15(10-22-17)12-5-7-14(18)8-6-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;
InChIKeySQSGYRVDAFSNBB-QHQAJOGDSA-L
XLogP8.16
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.11
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)
CID 53474180
nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
CID 170905301
1-(1H-indol-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanimine
CID 137224330
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
cobalt;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate
CID 138395289
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
1-(1H-indol-3-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methanimine
CID 682586
2-(4-fluorophenyl)-4-[4-[2-(2-methylphenyl)ethenyl]phenyl]-1,3-thiazole
CID 175156571
N'-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
CID 4653684
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)?
The IUPAC name of zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate) (CID 53474272) is zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate).
What is the SMILES notation for zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)?
The canonical SMILES for zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate) is Cc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].Cc1cccc(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1[O-].[Zn+2].
What is the InChIKey of zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)?
The InChIKey is SQSGYRVDAFSNBB-QHQAJOGDSA-L. The full InChI is InChI=1S/2C17H13FN2OS.Zn/c2*1-11-3-2-4-13(16(11)21)9-19-17-20-15(10-22-17)12-5-7-14(18)8-6-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;.
What are the key properties of zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate)?
zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate) has a molecular weight of 688.11 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-methylphenolate) is sourced from PubChem (CID 53474272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).