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

C36H45N12O10PS6 — CID 88688026

IUPACtris[[(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
SMILESC=CCN1C(=O)C(C)S/C1=N/N=C1/SC(COP(=O)(OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)C(=O)N1C
InChIInChI=1S/C36H45N12O10PS6/c1-10-13-46-25(49)19(4)60-34(46)40-37-31-43(7)28(52)22(63-31)16-56-59(55,57-17-23-29(53)44(8)32(64-23)38-41-35-47(14-11-2)26(50)20(5)61-35)58-18-24-30(54)45(9)33(65-24)39-42-36-48(15-12-3)27(51)21(6)62-36/h10-12,19-24H,1-3,13-18H2,4-9H3/b37-31+,38-32+,39-33+,40-34+,41-35+,42-36+
InChIKeyASYGXPRACSCUEH-SDLVEWDGSA-N
MW1029.21 g/mol
LogP3.20
Rot. Bonds18

About 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

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 (PubChem CID 88688026) has the molecular formula C36H45N12O10PS6 and a molecular weight of 1029.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris[[(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
PubChem CID88688026
Molecular FormulaC36H45N12O10PS6
Molecular Weight1029.21 g/mol
Exact Mass1028.14
IUPAC Nametris[[(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
SMILESC=CCN1C(=O)C(C)S/C1=N/N=C1/SC(COP(=O)(OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)C(=O)N1C
InChIInChI=1S/C36H45N12O10PS6/c1-10-13-46-25(49)19(4)60-34(46)40-37-31-43(7)28(52)22(63-31)16-56-59(55,57-17-23-29(53)44(8)32(64-23)38-41-35-47(14-11-2)26(50)20(5)61-35)58-18-24-30(54)45(9)33(65-24)39-42-36-48(15-12-3)27(51)21(6)62-36/h10-12,19-24H,1-3,13-18H2,4-9H3/b37-31+,38-32+,39-33+,40-34+,41-35+,42-36+
InChIKeyASYGXPRACSCUEH-SDLVEWDGSA-N
XLogP3.20
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)C(C)S/C1=N/N=C1/SC(COP(=O)(OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)OCC2S/C(=N/N=C3/SC(C)C(=O)N3CC=C)N(C)C2=O)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is ASYGXPRACSCUEH-SDLVEWDGSA-N. The full InChI is InChI=1S/C36H45N12O10PS6/c1-10-13-46-25(49)19(4)60-34(46)40-37-31-43(7)28(52)22(63-31)16-56-59(55,57-17-23-29(53)44(8)32(64-23)38-41-35-47(14-11-2)26(50)20(5)61-35)58-18-24-30(54)45(9)33(65-24)39-42-36-48(15-12-3)27(51)21(6)62-36/h10-12,19-24H,1-3,13-18H2,4-9H3/b37-31+,38-32+,39-33+,40-34+,41-35+,42-36+.
What are the key properties of 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?
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 has a molecular weight of 1029.21 g/mol, XLogP of 3.20, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88688026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).