copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate

C18H19CuNO4S+2 — CID 50897381

IUPACcopper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
SMILESC/C(=N\c1ccccc1[SH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.O.[Cu]
InChIInChI=1S/C18H15NO3S.Cu.H2O/c1-10-9-16(21)22-18-12(10)7-8-14(20)17(18)11(2)19-13-5-3-4-6-15(13)23;;/h3-9,20,23H,1-2H3;;1H2/p+2/b19-11+;;
InChIKeyJUVUMWPSAKHUMW-KRYQRJNDSA-P
MW408.97 g/mol
LogP2.22
Rot. Bonds2

About copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate

copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate (PubChem CID 50897381) has the molecular formula C18H19CuNO4S+2 and a molecular weight of 408.97 g/mol. Its IUPAC name is copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate.

Molecular Properties

Compound Namecopper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
PubChem CID50897381
Molecular FormulaC18H19CuNO4S+2
Molecular Weight408.97 g/mol
Exact Mass408.03
IUPAC Namecopper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
SMILESC/C(=N\c1ccccc1[SH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.O.[Cu]
InChIInChI=1S/C18H15NO3S.Cu.H2O/c1-10-9-16(21)22-18-12(10)7-8-14(20)17(18)11(2)19-13-5-3-4-6-15(13)23;;/h3-9,20,23H,1-2H3;;1H2/p+2/b19-11+;;
InChIKeyJUVUMWPSAKHUMW-KRYQRJNDSA-P
XLogP2.22
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydroxide
CID 50910554
zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
CID 50911873
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115

Frequently Asked Questions

What is the IUPAC name of copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate?
The IUPAC name of copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate (CID 50897381) is copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate.
What is the SMILES notation for copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate?
The canonical SMILES for copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate is C/C(=N\c1ccccc1[SH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.O.[Cu].
What is the InChIKey of copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate?
The InChIKey is JUVUMWPSAKHUMW-KRYQRJNDSA-P. The full InChI is InChI=1S/C18H15NO3S.Cu.H2O/c1-10-9-16(21)22-18-12(10)7-8-14(20)17(18)11(2)19-13-5-3-4-6-15(13)23;;/h3-9,20,23H,1-2H3;;1H2/p+2/b19-11+;;.
What are the key properties of copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate?
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate has a molecular weight of 408.97 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate is sourced from PubChem (CID 50897381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).