2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H27FN2O5S2 — CID 11362836

IUPAC2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H27FN2O5S2/c1-19(2,7-3-4-8-20)15(23)6-5-13-11-27-18(26)22(13)9-10-28-17-21-14(12-29-17)16(24)25/h5-6,12-13,15,23H,3-4,7-11H2,1-2H3,(H,24,25)/b6-5+/t13-,15+/m0/s1
InChIKeyWYMHORLLZUTSGD-XPKDBEDXSA-N
MW446.57 g/mol
LogP3.84
Rot. Bonds12

About 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11362836) has the molecular formula C19H27FN2O5S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11362836
Molecular FormulaC19H27FN2O5S2
Molecular Weight446.57 g/mol
Exact Mass446.13
IUPAC Name2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H27FN2O5S2/c1-19(2,7-3-4-8-20)15(23)6-5-13-11-27-18(26)22(13)9-10-28-17-21-14(12-29-17)16(24)25/h5-6,12-13,15,23H,3-4,7-11H2,1-2H3,(H,24,25)/b6-5+/t13-,15+/m0/s1
InChIKeyWYMHORLLZUTSGD-XPKDBEDXSA-N
XLogP3.84
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 11362836) is 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WYMHORLLZUTSGD-XPKDBEDXSA-N. The full InChI is InChI=1S/C19H27FN2O5S2/c1-19(2,7-3-4-8-20)15(23)6-5-13-11-27-18(26)22(13)9-10-28-17-21-14(12-29-17)16(24)25/h5-6,12-13,15,23H,3-4,7-11H2,1-2H3,(H,24,25)/b6-5+/t13-,15+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-[(E,3R)-8-fluoro-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11362836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).