(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one

C18H20FN3O3S2 — CID 87618610

IUPAC(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CNSc2ccco2)CN1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C18H20FN3O3S2/c19-15-10-13(3-4-16(15)21-5-8-26-9-6-21)22-12-14(25-18(22)23)11-20-27-17-2-1-7-24-17/h1-4,7,10,14,20H,5-6,8-9,11-12H2/t14-/m1/s1
InChIKeyLQRVDWNPEASHLD-CQSZACIVSA-N
MW409.51 g/mol
LogP3.59
Rot. Bonds6

About (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one

(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 87618610) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID87618610
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CNSc2ccco2)CN1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C18H20FN3O3S2/c19-15-10-13(3-4-16(15)21-5-8-26-9-6-21)22-12-14(25-18(22)23)11-20-27-17-2-1-7-24-17/h1-4,7,10,14,20H,5-6,8-9,11-12H2/t14-/m1/s1
InChIKeyLQRVDWNPEASHLD-CQSZACIVSA-N
XLogP3.59
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
(5S)-3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-[3-(furan-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 146924180
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide
CID 142192705

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one (CID 87618610) is (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one is O=C1O[C@H](CNSc2ccco2)CN1c1ccc(N2CCSCC2)c(F)c1.
What is the InChIKey of (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is LQRVDWNPEASHLD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c19-15-10-13(3-4-16(15)21-5-8-26-9-6-21)22-12-14(25-18(22)23)11-20-27-17-2-1-7-24-17/h1-4,7,10,14,20H,5-6,8-9,11-12H2/t14-/m1/s1.
What are the key properties of (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 87618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).