cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)

C34H24CoF2N4O2S2 — CID 53474180

IUPACcobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)
SMILESCc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.Cc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.[Co+2]
InChIInChI=1S/2C17H13FN2OS.Co/c2*1-11-2-7-16(21)13(8-11)9-19-17-20-15(10-22-17)12-3-5-14(18)6-4-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;
InChIKeyNZSIKXBCJPPYHG-QHQAJOGDSA-L
MW681.66 g/mol
LogP8.16
Rot. Bonds6

About cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)

cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate) (PubChem CID 53474180) has the molecular formula C34H24CoF2N4O2S2 and a molecular weight of 681.66 g/mol. Its IUPAC name is cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate).

Molecular Properties

Compound Namecobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)
PubChem CID53474180
Molecular FormulaC34H24CoF2N4O2S2
Molecular Weight681.66 g/mol
Exact Mass681.06
IUPAC Namecobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)
SMILESCc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.Cc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.[Co+2]
InChIInChI=1S/2C17H13FN2OS.Co/c2*1-11-2-7-16(21)13(8-11)9-19-17-20-15(10-22-17)12-3-5-14(18)6-4-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;
InChIKeyNZSIKXBCJPPYHG-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 ≤ 500681.66
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)?
The IUPAC name of cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate) (CID 53474180) is cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate).
What is the SMILES notation for cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)?
The canonical SMILES for cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate) is Cc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.Cc1ccc([O-])c(/C=N/c2nc(-c3ccc(F)cc3)cs2)c1.[Co+2].
What is the InChIKey of cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)?
The InChIKey is NZSIKXBCJPPYHG-QHQAJOGDSA-L. The full InChI is InChI=1S/2C17H13FN2OS.Co/c2*1-11-2-7-16(21)13(8-11)9-19-17-20-15(10-22-17)12-3-5-14(18)6-4-12;/h2*2-10,21H,1H3;/q;;+2/p-2/b2*19-9+;.
What are the key properties of cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate)?
cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate) has a molecular weight of 681.66 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 cobalt(2+);bis(2-[(E)-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]iminomethyl]-4-methylphenolate) is sourced from PubChem (CID 53474180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).