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

C22H19N3O2 — CID 87765588

IUPACN'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)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]1c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H19N3O2/c1-2-7-19(24-15-23)21-20(25-22(26)27-21)18-11-6-10-17(14-18)13-12-16-8-4-3-5-9-16/h2-11,14-15,20-21H,1H2,(H2,23,24)(H,25,26)/b19-7-/t20-,21-/m0/s1
InChIKeyIZWGJMSYHWUERY-GMFHHKSOSA-N
MW357.41 g/mol
LogP3.29
Rot. Bonds4

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

N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 87765588) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide
PubChem CID87765588
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC NameN'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)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]1c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H19N3O2/c1-2-7-19(24-15-23)21-20(25-22(26)27-21)18-11-6-10-17(14-18)13-12-16-8-4-3-5-9-16/h2-11,14-15,20-21H,1H2,(H2,23,24)(H,25,26)/b19-7-/t20-,21-/m0/s1
InChIKeyIZWGJMSYHWUERY-GMFHHKSOSA-N
XLogP3.29
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(1Z)-1-[(4S,5R)-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide
CID 87765582
(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282051
(4R)-4-[3-(2-phenylethynyl)phenyl]-5-thiophen-2-yl-1,3-oxazolidin-2-one
CID 69281803
(4R,5R)-4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081724
4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081725
(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282124
5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 77406667
(4R,5R)-5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)-4-pyridinyl]-1,3-oxazolidin-2-one
CID 69094349
(4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 158837271
(4R,5R)-5-(3-fluorophenyl)-4-[6-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 69085234
(4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
CID 161061329
(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 69282171

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide (CID 87765588) is N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)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-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)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]1c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
The InChIKey is IZWGJMSYHWUERY-GMFHHKSOSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-2-7-19(24-15-23)21-20(25-22(26)27-21)18-11-6-10-17(14-18)13-12-16-8-4-3-5-9-16/h2-11,14-15,20-21H,1H2,(H2,23,24)(H,25,26)/b19-7-/t20-,21-/m0/s1.
What are the key properties of N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-1-[(4S,5R)-2-oxo-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 357.41 g/mol, XLogP of 3.29, 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-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-5-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 87765588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).