4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C19H16F4N4O3S — CID 59905867

IUPAC4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H16F4N4O3S/c1-10(31)24-8-13-9-27(18(29)30-13)12-3-4-14(15(20)6-12)17(28)26-16-5-2-11(7-25-16)19(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,31)(H,25,26,28)/t13-/m0/s1
InChIKeyJBWWQGBQTVSHFY-ZDUSSCGKSA-N
MW456.42 g/mol
LogP3.75
Rot. Bonds5

About 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 59905867) has the molecular formula C19H16F4N4O3S and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID59905867
Molecular FormulaC19H16F4N4O3S
Molecular Weight456.42 g/mol
Exact Mass456.09
IUPAC Name4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H16F4N4O3S/c1-10(31)24-8-13-9-27(18(29)30-13)12-3-4-14(15(20)6-12)17(28)26-16-5-2-11(7-25-16)19(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,31)(H,25,26,28)/t13-/m0/s1
InChIKeyJBWWQGBQTVSHFY-ZDUSSCGKSA-N
XLogP3.75
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
CID 3006436
N-[[(5S)-3-[3-fluoro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669232
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(5-bromo-2-pyridinyl)imidazole-4-carboxamide
CID 59924346
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
CID 91337970
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
N-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 59905867) is 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JBWWQGBQTVSHFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F4N4O3S/c1-10(31)24-8-13-9-27(18(29)30-13)12-3-4-14(15(20)6-12)17(28)26-16-5-2-11(7-25-16)19(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,31)(H,25,26,28)/t13-/m0/s1.
What are the key properties of 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 456.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 59905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).