(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one

C29H23FN4O2S — CID 22977321

IUPAC(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1COC(=O)N1c1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C29H23FN4O2S/c30-26-18-24(34-25(19-32-33-31)20-36-28(34)35)16-17-27(26)37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-/m0/s1
InChIKeyTVQXYYCYINRDMB-VWLOTQADSA-N
MW510.59 g/mol
LogP7.55
Rot. Bonds8

About (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one

(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one (PubChem CID 22977321) has the molecular formula C29H23FN4O2S and a molecular weight of 510.59 g/mol. Its IUPAC name is (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one
PubChem CID22977321
Molecular FormulaC29H23FN4O2S
Molecular Weight510.59 g/mol
Exact Mass510.15
IUPAC Name(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1COC(=O)N1c1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C29H23FN4O2S/c30-26-18-24(34-25(19-32-33-31)20-36-28(34)35)16-17-27(26)37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-/m0/s1
InChIKeyTVQXYYCYINRDMB-VWLOTQADSA-N
XLogP7.55
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one (CID 22977321) is (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@H]1COC(=O)N1c1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.
What is the InChIKey of (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one?
The InChIKey is TVQXYYCYINRDMB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23FN4O2S/c30-26-18-24(34-25(19-32-33-31)20-36-28(34)35)16-17-27(26)37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,25H,19-20H2/t25-/m0/s1.
What are the key properties of (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one?
(4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 510.59 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(azidomethyl)-3-(3-fluoro-4-tritylsulfanylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22977321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).