(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one

C16H20N4O6 — CID 135536814

IUPAC(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2\N=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1
InChIInChI=1S/C16H20N4O6/c1-26-10-4-2-9(3-5-10)6-11-15(25)19-16(18-11)20-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,21-24H,8H2,1H3,(H2,18,19,20,25)/b11-6-,17-7+/t12-,13+,14+/m0/s1
InChIKeyHRORYMAGQZFQHE-FKRWNDKESA-N
MW364.36 g/mol
LogP-1.83
Rot. Bonds7

About (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one

(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one (PubChem CID 135536814) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one
PubChem CID135536814
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2\N=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1
InChIInChI=1S/C16H20N4O6/c1-26-10-4-2-9(3-5-10)6-11-15(25)19-16(18-11)20-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,21-24H,8H2,1H3,(H2,18,19,20,25)/b11-6-,17-7+/t12-,13+,14+/m0/s1
InChIKeyHRORYMAGQZFQHE-FKRWNDKESA-N
XLogP-1.83
TPSA156.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-benzylidene-2-[(2Z)-2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one
CID 136843378
(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one
CID 135467767
2-[2-(2,3,4,5,6-pentahydroxyhexylidene)hydrazinyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135426635
(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 136893825
4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 137221885
(4E)-2-(4-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893529
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
4-benzylidene-2-(2-benzylidenehydrazinyl)-1H-imidazol-5-one
CID 135401845
(4E)-4-benzylidene-2-[(2Z)-2-benzylidenehydrazinyl]-1H-imidazol-5-one
CID 135505119
2-(2-benzylidenehydrazinyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 135489854
(2R,3R,4R,5S)-6-[(4-methoxyphenyl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 24774769
N-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-1H-imidazol-2-yl]acetamide
CID 137067085

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one (CID 135536814) is (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one is COc1ccc(/C=C2\N=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one?
The InChIKey is HRORYMAGQZFQHE-FKRWNDKESA-N. The full InChI is InChI=1S/C16H20N4O6/c1-26-10-4-2-9(3-5-10)6-11-15(25)19-16(18-11)20-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,21-24H,8H2,1H3,(H2,18,19,20,25)/b11-6-,17-7+/t12-,13+,14+/m0/s1.
What are the key properties of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one?
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one has a molecular weight of 364.36 g/mol, XLogP of -1.83, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one is sourced from PubChem (CID 135536814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).