methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid

C16H16F3N3O5S — CID 21026141

IUPACmethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(N3CCOC3=O)c(C(F)(F)F)c2)C(=O)O1)C(=O)S
InChIInChI=1S/C16H16F3N3O5S/c1-20(15(25)28)7-10-8-22(14(24)27-10)9-2-3-12(11(6-9)16(17,18)19)21-4-5-26-13(21)23/h2-3,6,10H,4-5,7-8H2,1H3,(H,25,28)/t10-/m1/s1
InChIKeyBFIHUCKLNKHTRM-SNVBAGLBSA-N
MW419.38 g/mol
LogP2.97
Rot. Bonds4

About methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid

methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid (PubChem CID 21026141) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
PubChem CID21026141
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Namemethyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(N3CCOC3=O)c(C(F)(F)F)c2)C(=O)O1)C(=O)S
InChIInChI=1S/C16H16F3N3O5S/c1-20(15(25)28)7-10-8-22(14(24)27-10)9-2-3-12(11(6-9)16(17,18)19)21-4-5-26-13(21)23/h2-3,6,10H,4-5,7-8H2,1H3,(H,25,28)/t10-/m1/s1
InChIKeyBFIHUCKLNKHTRM-SNVBAGLBSA-N
XLogP2.97
TPSA79.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]prop-2-enamide
CID 22181866
N-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]prop-2-enamide
CID 159784421
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
methyl-[[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamic acid
CID 68806114
(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 141498343
[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid
CID 91535704
methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-benzoxazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid
CID 21026145
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 46912465
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
CID 166680319
[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
CID 68806292
N-[[(5S)-3-(4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylcarbamate
CID 57371759

Frequently Asked Questions

What is the IUPAC name of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The IUPAC name of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid (CID 21026141) is methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The canonical SMILES for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid is CN(C[C@@H]1CN(c2ccc(N3CCOC3=O)c(C(F)(F)F)c2)C(=O)O1)C(=O)S.
What is the InChIKey of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
The InChIKey is BFIHUCKLNKHTRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-20(15(25)28)7-10-8-22(14(24)27-10)9-2-3-12(11(6-9)16(17,18)19)21-4-5-26-13(21)23/h2-3,6,10H,4-5,7-8H2,1H3,(H,25,28)/t10-/m1/s1.
What are the key properties of methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid?
methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid has a molecular weight of 419.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioic S-acid is sourced from PubChem (CID 21026141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).