(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

C32H36F6N4O8S3 — CID 160722195

IUPAC(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESNC[C@H]1CN(c2cc(F)c(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H18F4N2O4S2.C15H18F2N2O4S/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21;16-12-5-10(19-8-11(7-18)23-15(19)20)6-13(17)14(12)9-1-3-24(21,22)4-2-9/h5-6,9,11,15H,1-4,7-8H2,(H,22,28);5-6,9,11H,1-4,7-8,18H2/t2*11-/m00/s1
InChIKeyRTFZXRDXCDVNOT-QHUNOZLZSA-N
MW814.85 g/mol
LogP4.31
Rot. Bonds8

About (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 160722195) has the molecular formula C32H36F6N4O8S3 and a molecular weight of 814.85 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
PubChem CID160722195
Molecular FormulaC32H36F6N4O8S3
Molecular Weight814.85 g/mol
Exact Mass814.16
IUPAC Name(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESNC[C@H]1CN(c2cc(F)c(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H18F4N2O4S2.C15H18F2N2O4S/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21;16-12-5-10(19-8-11(7-18)23-15(19)20)6-13(17)14(12)9-1-3-24(21,22)4-2-9/h5-6,9,11,15H,1-4,7-8H2,(H,22,28);5-6,9,11H,1-4,7-8,18H2/t2*11-/m00/s1
InChIKeyRTFZXRDXCDVNOT-QHUNOZLZSA-N
XLogP4.31
TPSA165.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide with MolForge

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Related Compounds

N-[[3-[4-(1,1-dioxo-2,3-dihydro-1,4-thiazin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 20777111
N-[[(5S)-3-[3,5-difluoro-4-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87961951
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
2,2-difluoro-N-[[(5S)-3-[4-(1-imino-1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87973402
(5R)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-5-[(5-methyltetrazol-2-yl)methyl]-1,3-oxazolidin-2-one
CID 10342463
(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 10320008
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[(5S)-3-[4-[(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143555285
N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 155725049
N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87797372

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (CID 160722195) is (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is NC[C@H]1CN(c2cc(F)c(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The InChIKey is RTFZXRDXCDVNOT-QHUNOZLZSA-N. The full InChI is InChI=1S/C17H18F4N2O4S2.C15H18F2N2O4S/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21;16-12-5-10(19-8-11(7-18)23-15(19)20)6-13(17)14(12)9-1-3-24(21,22)4-2-9/h5-6,9,11,15H,1-4,7-8H2,(H,22,28);5-6,9,11H,1-4,7-8,18H2/t2*11-/m00/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 814.85 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 160722195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).