N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide

C14H15N3O2 — CID 87765582

IUPACN'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)[C@@H]1OC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C14H15N3O2/c1-2-6-11(16-9-15)13-12(17-14(18)19-13)10-7-4-3-5-8-10/h2-9,12-13H,1H2,(H2,15,16)(H,17,18)/b11-6-/t12-,13-/m0/s1
InChIKeyVTISIQBWWJQPFD-ISGXEFFDSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds4

About N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide

N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 87765582) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide
PubChem CID87765582
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)[C@@H]1OC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C14H15N3O2/c1-2-6-11(16-9-15)13-12(17-14(18)19-13)10-7-4-3-5-8-10/h2-9,12-13H,1H2,(H2,15,16)(H,17,18)/b11-6-/t12-,13-/m0/s1
InChIKeyVTISIQBWWJQPFD-ISGXEFFDSA-N
XLogP1.89
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide (CID 87765582) is N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide is C=C/C=C(\N=C\N)[C@@H]1OC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The InChIKey is VTISIQBWWJQPFD-ISGXEFFDSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-6-11(16-9-15)13-12(17-14(18)19-13)10-7-4-3-5-8-10/h2-9,12-13H,1H2,(H2,15,16)(H,17,18)/b11-6-/t12-,13-/m0/s1.
What are the key properties of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 257.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 87765582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).