[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea

C12H12FN7O3S — CID 59905901

IUPAC[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(C(=O)NNC(N)=S)c(F)c2)C(=O)O1
InChIInChI=1S/C12H12FN7O3S/c13-9-3-6(1-2-8(9)10(21)17-18-11(14)24)20-5-7(4-16-19-15)23-12(20)22/h1-3,7H,4-5H2,(H,17,21)(H3,14,18,24)/t7-/m0/s1
InChIKeyQMTGVEJEUQGERL-ZETCQYMHSA-N
MW353.34 g/mol
LogP0.94
Rot. Bonds4

About [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea

[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea (PubChem CID 59905901) has the molecular formula C12H12FN7O3S and a molecular weight of 353.34 g/mol. Its IUPAC name is [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea.

Molecular Properties

Compound Name[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
PubChem CID59905901
Molecular FormulaC12H12FN7O3S
Molecular Weight353.34 g/mol
Exact Mass353.07
IUPAC Name[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(C(=O)NNC(N)=S)c(F)c2)C(=O)O1
InChIInChI=1S/C12H12FN7O3S/c13-9-3-6(1-2-8(9)10(21)17-18-11(14)24)20-5-7(4-16-19-15)23-12(20)22/h1-3,7H,4-5H2,(H,17,21)(H3,14,18,24)/t7-/m0/s1
InChIKeyQMTGVEJEUQGERL-ZETCQYMHSA-N
XLogP0.94
TPSA145.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 22966220
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
2-fluoro-4-[(5S)-2-oxo-5-(2-oxopropyl)-1,3-oxazolidin-3-yl]benzohydrazide
CID 59905865
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 58681137
[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
CID 142236789
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 139776509

Frequently Asked Questions

What is the IUPAC name of [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea?
The IUPAC name of [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea (CID 59905901) is [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea.
What is the SMILES notation for [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea?
The canonical SMILES for [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea is [N-]=[N+]=NC[C@H]1CN(c2ccc(C(=O)NNC(N)=S)c(F)c2)C(=O)O1.
What is the InChIKey of [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea?
The InChIKey is QMTGVEJEUQGERL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FN7O3S/c13-9-3-6(1-2-8(9)10(21)17-18-11(14)24)20-5-7(4-16-19-15)23-12(20)22/h1-3,7H,4-5H2,(H,17,21)(H3,14,18,24)/t7-/m0/s1.
What are the key properties of [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea?
[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea has a molecular weight of 353.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea is sourced from PubChem (CID 59905901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).