1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea

C20H19FN6O2S — CID 11669071

IUPAC1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
SMILESO=C1O[C@@H](CNC(=S)NC2CC2)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1
InChIInChI=1S/C20H19FN6O2S/c21-15-9-13(7-8-18(15)27-24-16-3-1-2-4-17(16)25-27)26-11-14(29-20(26)28)10-22-19(30)23-12-5-6-12/h1-4,7-9,12,14H,5-6,10-11H2,(H2,22,23,30)/t14-/m0/s1
InChIKeyKXLNMHLDWNIFPA-AWEZNQCLSA-N
MW426.48 g/mol
LogP2.51
Rot. Bonds5

About 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea

1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea (PubChem CID 11669071) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
PubChem CID11669071
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
SMILESO=C1O[C@@H](CNC(=S)NC2CC2)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1
InChIInChI=1S/C20H19FN6O2S/c21-15-9-13(7-8-18(15)27-24-16-3-1-2-4-17(16)25-27)26-11-14(29-20(26)28)10-22-19(30)23-12-5-6-12/h1-4,7-9,12,14H,5-6,10-11H2,(H2,22,23,30)/t14-/m0/s1
InChIKeyKXLNMHLDWNIFPA-AWEZNQCLSA-N
XLogP2.51
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
CID 11560943
(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 11544412
(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 11545161
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
CID 10575194
N-[[(5S)-3-[4-[2-(benzotriazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68939395
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
N-[[3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181722
N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide
CID 15958495
N-[[(5S)-3-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54112761

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea (CID 11669071) is 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea is O=C1O[C@@H](CNC(=S)NC2CC2)CN1c1ccc(-n2nc3ccccc3n2)c(F)c1.
What is the InChIKey of 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea?
The InChIKey is KXLNMHLDWNIFPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c21-15-9-13(7-8-18(15)27-24-16-3-1-2-4-17(16)25-27)26-11-14(29-20(26)28)10-22-19(30)23-12-5-6-12/h1-4,7-9,12,14H,5-6,10-11H2,(H2,22,23,30)/t14-/m0/s1.
What are the key properties of 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea?
1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea has a molecular weight of 426.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea is sourced from PubChem (CID 11669071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).