(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

C17H12FN5O2S — CID 11545161

IUPAC(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN=C=S)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1
InChIInChI=1S/C17H12FN5O2S/c18-13-7-11(22-9-12(8-19-10-26)25-17(22)24)5-6-16(13)23-20-14-3-1-2-4-15(14)21-23/h1-7,12H,8-9H2/t12-/m0/s1
InChIKeyRGDCDNCEFJXBIR-LBPRGKRZSA-N
MW369.38 g/mol
LogP2.99
Rot. Bonds4

About (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (PubChem CID 11545161) has the molecular formula C17H12FN5O2S and a molecular weight of 369.38 g/mol. Its IUPAC name is (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
PubChem CID11545161
Molecular FormulaC17H12FN5O2S
Molecular Weight369.38 g/mol
Exact Mass369.07
IUPAC Name(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN=C=S)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1
InChIInChI=1S/C17H12FN5O2S/c18-13-7-11(22-9-12(8-19-10-26)25-17(22)24)5-6-16(13)23-20-14-3-1-2-4-15(14)21-23/h1-7,12H,8-9H2/t12-/m0/s1
InChIKeyRGDCDNCEFJXBIR-LBPRGKRZSA-N
XLogP2.99
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
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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Related Compounds

(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 11544412
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839
1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
CID 11669071
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 158881341
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
CID 162125610
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
CID 161385870
tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
CID 142967147
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5R)-5-(azidomethyl)-3-[4-[4-(chloromethyl)imidazol-1-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59591365

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one (CID 11545161) is (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CN=C=S)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1.
What is the InChIKey of (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
The InChIKey is RGDCDNCEFJXBIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H12FN5O2S/c18-13-7-11(22-9-12(8-19-10-26)25-17(22)24)5-6-16(13)23-20-14-3-1-2-4-15(14)21-23/h1-7,12H,8-9H2/t12-/m0/s1.
What are the key properties of (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one has a molecular weight of 369.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11545161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).