(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)

C26H21N5O4SV — CID 139138907

IUPAC(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)
SMILESCSCC[C@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/C14H8N4.C12H15NO3S.O.V/c1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;1-17-7-6-10(12(15)16)13-8-9-4-2-3-5-11(9)14;;/h1-8H;2-5,8,10,14H,6-7H2,1H3,(H,15,16);;/q;;-2;+4/p-2/t;10-;;/m.0../s1
InChIKeyNVMGMZUZELTOSI-RLNSOXNHSA-L
MW550.50 g/mol
LogP2.66
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)

(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+) (PubChem CID 139138907) has the molecular formula C26H21N5O4SV and a molecular weight of 550.50 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+).

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)
PubChem CID139138907
Molecular FormulaC26H21N5O4SV
Molecular Weight550.50 g/mol
Exact Mass550.08
IUPAC Name(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)
SMILESCSCC[C@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)c1nccnc1c1cccnc12
InChIInChI=1S/C14H8N4.C12H15NO3S.O.V/c1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;1-17-7-6-10(12(15)16)13-8-9-4-2-3-5-11(9)14;;/h1-8H;2-5,8,10,14H,6-7H2,1H3,(H,15,16);;/q;;-2;+4/p-2/t;10-;;/m.0../s1
InChIKeyNVMGMZUZELTOSI-RLNSOXNHSA-L
XLogP2.66
TPSA155.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174
3-Fluoro-2-(1,10-phenanthrolin-2-yl)phenolate;palladium(2+);acetate
CID 139097439
Aqua[N-(2-oxidobenzyl-kappaO)-L-leucinato-kappa^2^N,O](1,10-phenanthroline-N,N')nickel(II) pentahydrate
CID 168326358
(1,10-phenanthroline-kappa^2^N,N')oxo(N-salicylideneisoleucinato-kappa^3^O,N,O')vanadium(IV)
CID 139206921

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+) (CID 139138907) is (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+).
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+) is CSCC[C@H](N=Cc1ccccc1[O-])C(=O)[O-].[O-2].[V+4].c1cnc2c(c1)c1nccnc1c1cccnc12.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)?
The InChIKey is NVMGMZUZELTOSI-RLNSOXNHSA-L. The full InChI is InChI=1S/C14H8N4.C12H15NO3S.O.V/c1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14;1-17-7-6-10(12(15)16)13-8-9-4-2-3-5-11(9)14;;/h1-8H;2-5,8,10,14H,6-7H2,1H3,(H,15,16);;/q;;-2;+4/p-2/t;10-;;/m.0../s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+)?
(2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+) has a molecular weight of 550.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(2-oxidophenyl)methylideneamino]butanoate;oxygen(2-);pyrazino[2,3-f][1,10]phenanthroline;vanadium(4+) is sourced from PubChem (CID 139138907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).