[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

C15H13ClFN3O4S — CID 68774327

IUPAC[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(c2ccc(-c3nc(CCl)cs3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H13ClFN3O4S/c16-4-8-7-25-13(19-8)11-2-1-9(3-12(11)17)20-6-10(24-15(20)23)5-18-14(21)22/h1-3,7,10,18H,4-6H2,(H,21,22)/t10-/m0/s1
InChIKeyHKTQXYIBDHQNTF-JTQLQIEISA-N
MW385.80 g/mol
LogP3.28
Rot. Bonds5

About [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (PubChem CID 68774327) has the molecular formula C15H13ClFN3O4S and a molecular weight of 385.80 g/mol. Its IUPAC name is [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
PubChem CID68774327
Molecular FormulaC15H13ClFN3O4S
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC Name[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(c2ccc(-c3nc(CCl)cs3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H13ClFN3O4S/c16-4-8-7-25-13(19-8)11-2-1-9(3-12(11)17)20-6-10(24-15(20)23)5-18-14(21)22/h1-3,7,10,18H,4-6H2,(H,21,22)/t10-/m0/s1
InChIKeyHKTQXYIBDHQNTF-JTQLQIEISA-N
XLogP3.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 54499771
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[(5S)-3-[3-fluoro-4-[5-[(1R)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67575331
N-[[(5R)-3-[4-[5-[(1S)-1-aminoethyl]-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57234106
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453
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

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The IUPAC name of [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (CID 68774327) is [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.
What is the SMILES notation for [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The canonical SMILES for [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(c2ccc(-c3nc(CCl)cs3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The InChIKey is HKTQXYIBDHQNTF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClFN3O4S/c16-4-8-7-25-13(19-8)11-2-1-9(3-12(11)17)20-6-10(24-15(20)23)5-18-14(21)22/h1-3,7,10,18H,4-6H2,(H,21,22)/t10-/m0/s1.
What are the key properties of [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
[(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid has a molecular weight of 385.80 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is sourced from PubChem (CID 68774327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).