(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione

C32H42F2N6O6S4 — CID 158339320

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
SMILESCC(=S)N[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.CC(C)=S.NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O3S2.C14H18FN3O3S.C3H6S/c1-10(23)17-14-9-19(15(20)22-14)11-2-3-13(12(16)8-11)18-4-6-24(21)7-5-18;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-22(20)6-4-17;1-3(2)4/h2-3,8,14H,4-7,9H2,1H3,(H,17,23);1-2,7,11H,3-6,8-9,16H2;1-2H3/t14-;11-;/m10./s1
InChIKeyGQYRTPJDSXMNLM-UWACZOTLSA-N
MW772.99 g/mol
LogP3.69
Rot. Bonds6

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione (PubChem CID 158339320) has the molecular formula C32H42F2N6O6S4 and a molecular weight of 772.99 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
PubChem CID158339320
Molecular FormulaC32H42F2N6O6S4
Molecular Weight772.99 g/mol
Exact Mass772.20
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
SMILESCC(=S)N[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.CC(C)=S.NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O3S2.C14H18FN3O3S.C3H6S/c1-10(23)17-14-9-19(15(20)22-14)11-2-3-13(12(16)8-11)18-4-6-24(21)7-5-18;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-22(20)6-4-17;1-3(2)4/h2-3,8,14H,4-7,9H2,1H3,(H,17,23);1-2,7,11H,3-6,8-9,16H2;1-2H3/t14-;11-;/m10./s1
InChIKeyGQYRTPJDSXMNLM-UWACZOTLSA-N
XLogP3.69
TPSA137.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione with MolForge

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Related Compounds

3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925768
N-[2-[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]acetamide
CID 166925912
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 126496005
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 158881341
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
CID 161385870
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione (CID 158339320) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione is CC(=S)N[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.CC(C)=S.NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione?
The InChIKey is GQYRTPJDSXMNLM-UWACZOTLSA-N. The full InChI is InChI=1S/C15H18FN3O3S2.C14H18FN3O3S.C3H6S/c1-10(23)17-14-9-19(15(20)22-14)11-2-3-13(12(16)8-11)18-4-6-24(21)7-5-18;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-22(20)6-4-17;1-3(2)4/h2-3,8,14H,4-7,9H2,1H3,(H,17,23);1-2,7,11H,3-6,8-9,16H2;1-2H3/t14-;11-;/m10./s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione has a molecular weight of 772.99 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione is sourced from PubChem (CID 158339320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).