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

C13H19N4O6PS2 — CID 6913120

IUPACmethyl [(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
SMILESC=C(C)CN1C(=O)C(C)S/C1=N/N=C1/SC(OP(=O)(O)OC)C(=O)N1C
InChIInChI=1S/C13H19N4O6PS2/c1-7(2)6-17-9(18)8(3)25-13(17)15-14-12-16(4)10(19)11(26-12)23-24(20,21)22-5/h8,11H,1,6H2,2-5H3,(H,20,21)/b14-12+,15-13+
InChIKeyODWWLZZJQZIJGP-QUMQEAAQSA-N
MW422.43 g/mol
LogP1.45
Rot. Bonds6

About 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

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 (PubChem CID 6913120) has the molecular formula C13H19N4O6PS2 and a molecular weight of 422.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl [(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
PubChem CID6913120
Molecular FormulaC13H19N4O6PS2
Molecular Weight422.43 g/mol
Exact Mass422.05
IUPAC Namemethyl [(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
SMILESC=C(C)CN1C(=O)C(C)S/C1=N/N=C1/SC(OP(=O)(O)OC)C(=O)N1C
InChIInChI=1S/C13H19N4O6PS2/c1-7(2)6-17-9(18)8(3)25-13(17)15-14-12-16(4)10(19)11(26-12)23-24(20,21)22-5/h8,11H,1,6H2,2-5H3,(H,20,21)/b14-12+,15-13+
InChIKeyODWWLZZJQZIJGP-QUMQEAAQSA-N
XLogP1.45
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
CID 84615543
[(3,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino] N-methylcarbamate
CID 54328268
(2Z,5R)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 7404039
(2Z)-3-[(4-fluorophenyl)methyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 46861400
2-[(4-bromophenyl)methylidenehydrazinylidene]-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-thiazolidin-4-one
CID 3608730
2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-3-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 5165972
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
CID 90707891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CN1C(=O)C(C)S/C1=N/N=C1/SC(OP(=O)(O)OC)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is ODWWLZZJQZIJGP-QUMQEAAQSA-N. The full InChI is InChI=1S/C13H19N4O6PS2/c1-7(2)6-17-9(18)8(3)25-13(17)15-14-12-16(4)10(19)11(26-12)23-24(20,21)22-5/h8,11H,1,6H2,2-5H3,(H,20,21)/b14-12+,15-13+.
What are the key properties of 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?
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 has a molecular weight of 422.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6913120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).