3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

C18H15FN6O2S — CID 87723131

IUPAC3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CN=C=S)CN1c1ccc(-c2ncc(Cn3cccn3)[nH]2)c(F)c1
InChIInChI=1S/C18H15FN6O2S/c19-16-6-13(25-10-14(8-20-11-28)27-18(25)26)2-3-15(16)17-21-7-12(23-17)9-24-5-1-4-22-24/h1-7,14H,8-10H2,(H,21,23)
InChIKeyVMWPHUNQCWFMGM-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (PubChem CID 87723131) has the molecular formula C18H15FN6O2S and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
PubChem CID87723131
Molecular FormulaC18H15FN6O2S
Molecular Weight398.42 g/mol
Exact Mass398.10
IUPAC Name3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CN=C=S)CN1c1ccc(-c2ncc(Cn3cccn3)[nH]2)c(F)c1
InChIInChI=1S/C18H15FN6O2S/c19-16-6-13(25-10-14(8-20-11-28)27-18(25)26)2-3-15(16)17-21-7-12(23-17)9-24-5-1-4-22-24/h1-7,14H,8-10H2,(H,21,23)
InChIKeyVMWPHUNQCWFMGM-UHFFFAOYSA-N
XLogP2.89
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (CID 87723131) is 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is O=C1OC(CN=C=S)CN1c1ccc(-c2ncc(Cn3cccn3)[nH]2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The InChIKey is VMWPHUNQCWFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2S/c19-16-6-13(25-10-14(8-20-11-28)27-18(25)26)2-3-15(16)17-21-7-12(23-17)9-24-5-1-4-22-24/h1-7,14H,8-10H2,(H,21,23).
What are the key properties of 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one has a molecular weight of 398.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 87723131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).