methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid

C12H21N4O6PS2 — CID 173425059

IUPACmethane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid
SMILESC.C=CCN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C.O=P(O)(O)O
InChIInChI=1S/C11H14N4O2S2.CH4.H3O4P/c1-4-5-15-9(17)7(2)19-11(15)13-12-10-14(3)8(16)6-18-10;;1-5(2,3)4/h4,7H,1,5-6H2,2-3H3;1H4;(H3,1,2,3,4)
InChIKeyGRYVHFPGKJEACD-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.68
Rot. Bonds3

About methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid

methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid (PubChem CID 173425059) has the molecular formula C12H21N4O6PS2 and a molecular weight of 412.43 g/mol. Its IUPAC name is methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid.

Molecular Properties

Compound Namemethane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid
PubChem CID173425059
Molecular FormulaC12H21N4O6PS2
Molecular Weight412.43 g/mol
Exact Mass412.06
IUPAC Namemethane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid
SMILESC.C=CCN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C.O=P(O)(O)O
InChIInChI=1S/C11H14N4O2S2.CH4.H3O4P/c1-4-5-15-9(17)7(2)19-11(15)13-12-10-14(3)8(16)6-18-10;;1-5(2,3)4/h4,7H,1,5-6H2,2-3H3;1H4;(H3,1,2,3,4)
InChIKeyGRYVHFPGKJEACD-UHFFFAOYSA-N
XLogP0.68
TPSA143.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[[(2E)-3-methyl-2-[(E)-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl] phosphate
CID 88688026
(2E)-5-(hydroxymethyl)-2-[(E)-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-(2-methylprop-2-enyl)-1,3-thiazolidin-4-one
CID 19802678
3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 173359962
(NE)-4-bromo-N-(5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 6246576
N-[(5S)-5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273269
methyl [(2E)-3-methyl-2-[(E)-[5-methyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl] hydrogen phosphate
CID 6913120
dimethyl [3-methyl-2-[[5-methyl-3-(2-methylprop-2-enyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl] phosphate
CID 54256974
2-methylidene-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 123730959
1-methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea
CID 5487510
(3R)-3-methyl-1-prop-2-enylpyrrolidine-2,5-dione
CID 15757783
N-[4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]phenyl]acetamide
CID 2131730
1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
CID 54168787

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid?
The IUPAC name of methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid (CID 173425059) is methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid.
What is the SMILES notation for methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid?
The canonical SMILES for methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid is C.C=CCN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C.O=P(O)(O)O.
What is the InChIKey of methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid?
The InChIKey is GRYVHFPGKJEACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2.CH4.H3O4P/c1-4-5-15-9(17)7(2)19-11(15)13-12-10-14(3)8(16)6-18-10;;1-5(2,3)4/h4,7H,1,5-6H2,2-3H3;1H4;(H3,1,2,3,4).
What are the key properties of methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid?
methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid has a molecular weight of 412.43 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid is sourced from PubChem (CID 173425059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).