(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one

C16H20N4O6 — CID 135467767

IUPAC(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one
SMILESO=C1NC(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1
InChIInChI=1S/C16H20N4O6/c21-8-12(23)14(25)13(24)11(22)7-17-20-16-18-10(15(26)19-16)6-9-4-2-1-3-5-9/h1-7,11-14,21-25H,8H2,(H2,18,19,20,26)/b10-6-,17-7+/t11-,12+,13+,14-/m0/s1
InChIKeyKPQYCCFPBRDIQP-ULWZMFCNSA-N
MW364.36 g/mol
LogP-2.48
Rot. Bonds7

About (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one

(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one (PubChem CID 135467767) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one
PubChem CID135467767
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one
SMILESO=C1NC(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1
InChIInChI=1S/C16H20N4O6/c21-8-12(23)14(25)13(24)11(22)7-17-20-16-18-10(15(26)19-16)6-9-4-2-1-3-5-9/h1-7,11-14,21-25H,8H2,(H2,18,19,20,26)/b10-6-,17-7+/t11-,12+,13+,14-/m0/s1
InChIKeyKPQYCCFPBRDIQP-ULWZMFCNSA-N
XLogP-2.48
TPSA167.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 5-2.48
H-Bond Donors ≤ 57
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-[(4-methoxyphenyl)methylidene]-2-[(2E)-2-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]hydrazinyl]-1H-imidazol-5-one
CID 135536814
2-[2-(2,3,4,5,6-pentahydroxyhexylidene)hydrazinyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135426635
(4E)-4-benzylidene-2-[(2Z)-2-benzylidenehydrazinyl]-1H-imidazol-5-one
CID 135505119
4-benzylidene-2-(2-benzylidenehydrazinyl)-1H-imidazol-5-one
CID 135401845
2-(2-benzylidenehydrazinyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 135489854
(2R,3S,4R,5S,6E)-6-[(2-phenylquinazolin-4-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
CID 10572933
3-ethyl-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]quinazolin-4-one
CID 11728249
(4Z)-2-(4-acetylanilino)-4-benzylidene-1H-imidazol-5-one
CID 135611096
(2R,3R,5E)-5-[(3-phenylquinoxalin-2-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
CID 139229642
benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88742811
6-naphthalen-2-yl-2-[(2E)-2-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-4-phenylpyridine-3-carbonitrile
CID 72694814

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one (CID 135467767) is (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one is O=C1NC(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one?
The InChIKey is KPQYCCFPBRDIQP-ULWZMFCNSA-N. The full InChI is InChI=1S/C16H20N4O6/c21-8-12(23)14(25)13(24)11(22)7-17-20-16-18-10(15(26)19-16)6-9-4-2-1-3-5-9/h1-7,11-14,21-25H,8H2,(H2,18,19,20,26)/b10-6-,17-7+/t11-,12+,13+,14-/m0/s1.
What are the key properties of (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one?
(4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one has a molecular weight of 364.36 g/mol, XLogP of -2.48, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-[(2E)-2-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-1H-imidazol-5-one is sourced from PubChem (CID 135467767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).