[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid

C16H19FN4O3S2 — CID 91535704

IUPAC[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(C3CNC(=S)N3C)c(F)c2)C(=O)O1)C(=O)S
InChIInChI=1S/C16H19FN4O3S2/c1-19(16(23)26)7-10-8-21(15(22)24-10)9-3-4-11(12(17)5-9)13-6-18-14(25)20(13)2/h3-5,10,13H,6-8H2,1-2H3,(H,18,25)(H,23,26)/t10-,13?/m1/s1
InChIKeyBPJWOBIPXDVHAQ-VUUHIHSGSA-N
MW398.49 g/mol
LogP1.99
Rot. Bonds4

About [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid

[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid (PubChem CID 91535704) has the molecular formula C16H19FN4O3S2 and a molecular weight of 398.49 g/mol. Its IUPAC name is [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid
PubChem CID91535704
Molecular FormulaC16H19FN4O3S2
Molecular Weight398.49 g/mol
Exact Mass398.09
IUPAC Name[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid
SMILESCN(C[C@@H]1CN(c2ccc(C3CNC(=S)N3C)c(F)c2)C(=O)O1)C(=O)S
InChIInChI=1S/C16H19FN4O3S2/c1-19(16(23)26)7-10-8-21(15(22)24-10)9-3-4-11(12(17)5-9)13-6-18-14(25)20(13)2/h3-5,10,13H,6-8H2,1-2H3,(H,18,25)(H,23,26)/t10-,13?/m1/s1
InChIKeyBPJWOBIPXDVHAQ-VUUHIHSGSA-N
XLogP1.99
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
N-[[3-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-hydroxyacetamide
CID 91085317
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
[(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
3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22181779
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
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
N-[[3-[3-fluoro-4-(oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70342294
3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid
CID 69391844

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid?
The IUPAC name of [(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) is [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid.
What is the SMILES notation for [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid?
The canonical SMILES for [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid is CN(C[C@@H]1CN(c2ccc(C3CNC(=S)N3C)c(F)c2)C(=O)O1)C(=O)S.
What is the InChIKey of [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid?
The InChIKey is BPJWOBIPXDVHAQ-VUUHIHSGSA-N. The full InChI is InChI=1S/C16H19FN4O3S2/c1-19(16(23)26)7-10-8-21(15(22)24-10)9-3-4-11(12(17)5-9)13-6-18-14(25)20(13)2/h3-5,10,13H,6-8H2,1-2H3,(H,18,25)(H,23,26)/t10-,13?/m1/s1.
What are the key properties of [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid?
[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid has a molecular weight of 398.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid is sourced from PubChem (CID 91535704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).