(5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one

C86H97F9N8O19S4 — CID 163576283

About (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 163576283) has the molecular formula C86H97F9N8O19S4 and a molecular weight of 1846.01 g/mol. Its IUPAC name is (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 163576283
• Molecular Formula: C86H97F9N8O19S4
• Molecular Weight: 1846.01 g/mol
• Exact Mass: 1844.56
• IUPAC Name: (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one
• SMILES: CC[C@H]1CN(c2cc(F)c(C3(F)CCS(=O)(=O)CC3)c(F)c2F)C(=O)O1.CC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(=O)n(C)c3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(S(=O)(=O)C4(C)CN(C)C4)cc3)cc2)C(=O)O1.CC[C@H]1CN(c2ccc(C3(F)CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H26N2O4S.C17H17FN2O3.C16H17F4NO4S.C16H19F2NO4S.C15H18F2N2O4S/c1-4-19-13-24(21(25)28-19)18-9-5-16(6-10-18)17-7-11-20(12-8-17)29(26,27)22(2)14-23(3)15-22;1-3-13-10-20(17(22)23-13)12-5-6-14(15(18)8-12)11-4-7-16(21)19(2)9-11;1-2-9-8-21(15(22)25-9)11-7-10(17)12(14(19)13(11)18)16(20)3-5-26(23,24)6-4-16;1-2-12-10-19(15(20)23-12)11-3-4-13(14(17)9-11)16(18)5-7-24(21,22)8-6-16;1-2-11-9-19(15(20)23-11)10-7-12(16)14(13(17)8-10)18-3-5-24(21,22)6-4-18/h5-12,19H,4,13-15H2,1-3H3;4-9,13H,3,10H2,1-2H3;7,9H,2-6,8H2,1H3;3-4,9,12H,2,5-8,10H2,1H3;7-8,11H,2-6,9H2,1H3/t19-;13-;9-;12-;11-/m00000/s1
• InChIKey: GDSVNGRQIIJNMK-ONESTPGISA-N
• XLogP: 14.57
• TPSA: 312.74 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.01
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one (CID 163576283) is (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one is CC[C@H]1CN(c2cc(F)c(C3(F)CCS(=O)(=O)CC3)c(F)c2F)C(=O)O1.CC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(=O)n(C)c3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(S(=O)(=O)C4(C)CN(C)C4)cc3)cc2)C(=O)O1.CC[C@H]1CN(c2ccc(C3(F)CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is GDSVNGRQIIJNMK-ONESTPGISA-N. The full InChI is InChI=1S/C22H26N2O4S.C17H17FN2O3.C16H17F4NO4S.C16H19F2NO4S.C15H18F2N2O4S/c1-4-19-13-24(21(25)28-19)18-9-5-16(6-10-18)17-7-11-20(12-8-17)29(26,27)22(2)14-23(3)15-22;1-3-13-10-20(17(22)23-13)12-5-6-14(15(18)8-12)11-4-7-16(21)19(2)9-11;1-2-9-8-21(15(22)25-9)11-7-10(17)12(14(19)13(11)18)16(20)3-5-26(23,24)6-4-16;1-2-12-10-19(15(20)23-12)11-3-4-13(14(17)9-11)16(18)5-7-24(21,22)8-6-16;1-2-11-9-19(15(20)23-11)10-7-12(16)14(13(17)8-10)18-3-5-24(21,22)6-4-18/h5-12,19H,4,13-15H2,1-3H3;4-9,13H,3,10H2,1-2H3;7,9H,2-6,8H2,1H3;3-4,9,12H,2,5-8,10H2,1H3;7-8,11H,2-6,9H2,1H3/t19-;13-;9-;12-;11-/m00000/s1.

What are the key properties of (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one?

(5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 1846.01 g/mol, XLogP of 14.57, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[2,3,5-trifluoro-4-(4-fluoro-1,1-dioxothian-4-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163576283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).