(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C37H37F2N3O6S2 — CID 157352666

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2ccc(-c3ccc(SC)cc3)c(F)c2)C(=O)O1.CSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C20H20FNO4S.C17H17FN2O2S/c1-25-19(23)10-6-15-12-22(20(24)26-15)14-5-9-17(18(21)11-14)13-3-7-16(27-2)8-4-13;1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h3-5,7-9,11,15H,6,10,12H2,1-2H3;2-8,13H,9-10,19H2,1H3/t15-;13-/m00/s1
InChIKeyBHSIXYJZLSCQBS-APOBRLNMSA-N
MW721.85 g/mol
LogP7.99
Rot. Bonds10

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 157352666) has the molecular formula C37H37F2N3O6S2 and a molecular weight of 721.85 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
PubChem CID157352666
Molecular FormulaC37H37F2N3O6S2
Molecular Weight721.85 g/mol
Exact Mass721.21
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2ccc(-c3ccc(SC)cc3)c(F)c2)C(=O)O1.CSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C20H20FNO4S.C17H17FN2O2S/c1-25-19(23)10-6-15-12-22(20(24)26-15)14-5-9-17(18(21)11-14)13-3-7-16(27-2)8-4-13;1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h3-5,7-9,11,15H,6,10,12H2,1-2H3;2-8,13H,9-10,19H2,1H3/t15-;13-/m00/s1
InChIKeyBHSIXYJZLSCQBS-APOBRLNMSA-N
XLogP7.99
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.85
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate with MolForge

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Related Compounds

1-ethyl-3-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 129071137
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
N-(aminomethylidene)-N'-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanimidamide
CID 145300095
N-(aminomethylidene)-N'-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanimidamide
CID 145300114
5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071143
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071122
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzenesulfonamide
CID 129070939
methyl 3-[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 149052775
N-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
CID 129071224
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(furan-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 129070942
ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
CID 145297554
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157229886

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 157352666) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2ccc(-c3ccc(SC)cc3)c(F)c2)C(=O)O1.CSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The InChIKey is BHSIXYJZLSCQBS-APOBRLNMSA-N. The full InChI is InChI=1S/C20H20FNO4S.C17H17FN2O2S/c1-25-19(23)10-6-15-12-22(20(24)26-15)14-5-9-17(18(21)11-14)13-3-7-16(27-2)8-4-13;1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h3-5,7-9,11,15H,6,10,12H2,1-2H3;2-8,13H,9-10,19H2,1H3/t15-;13-/m00/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 721.85 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 157352666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).