copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate

C40H30CuN4O8S2 — CID 46240250

IUPACcopper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
SMILESCc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.Cc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.O.O.[Cu+2]
InChIInChI=1S/2C20H14N2O3S.Cu.2H2O/c2*1-12-9-18(24)25-19-14(12)7-8-17(23)15(19)10-21-20-22-16(11-26-20)13-5-3-2-4-6-13;;;/h2*2-11,23H,1H3;;2*1H2/q;;+2;;/p-2/b2*21-10-;;;
InChIKeyYCFMNZYWTHUWMJ-QYRRXBFTSA-L
MW822.38 g/mol
LogP6.45
Rot. Bonds6

About copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate

copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate (PubChem CID 46240250) has the molecular formula C40H30CuN4O8S2 and a molecular weight of 822.38 g/mol. Its IUPAC name is copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate.

Molecular Properties

Compound Namecopper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
PubChem CID46240250
Molecular FormulaC40H30CuN4O8S2
Molecular Weight822.38 g/mol
Exact Mass821.08
IUPAC Namecopper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
SMILESCc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.Cc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.O.O.[Cu+2]
InChIInChI=1S/2C20H14N2O3S.Cu.2H2O/c2*1-12-9-18(24)25-19-14(12)7-8-17(23)15(19)10-21-20-22-16(11-26-20)13-5-3-2-4-6-13;;;/h2*2-11,23H,1H3;;2*1H2/q;;+2;;/p-2/b2*21-10-;;;
InChIKeyYCFMNZYWTHUWMJ-QYRRXBFTSA-L
XLogP6.45
TPSA220.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.38
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573801
lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
CID 42644911
nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
CID 170905301
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
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
5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate?
The IUPAC name of copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate (CID 46240250) is copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate.
What is the SMILES notation for copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate?
The canonical SMILES for copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate is Cc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.Cc1cc(=O)oc2c(/C=N\c3nc(-c4ccccc4)cs3)c([O-])ccc12.O.O.[Cu+2].
What is the InChIKey of copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate?
The InChIKey is YCFMNZYWTHUWMJ-QYRRXBFTSA-L. The full InChI is InChI=1S/2C20H14N2O3S.Cu.2H2O/c2*1-12-9-18(24)25-19-14(12)7-8-17(23)15(19)10-21-20-22-16(11-26-20)13-5-3-2-4-6-13;;;/h2*2-11,23H,1H3;;2*1H2/q;;+2;;/p-2/b2*21-10-;;;.
What are the key properties of copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate?
copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate has a molecular weight of 822.38 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate is sourced from PubChem (CID 46240250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).