methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate

C24H24N2O5S — CID 10095382

IUPACmethyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Sc2ccccc2)CC[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N21
InChIInChI=1S/C24H24N2O5S/c1-30-23(28)21-19(32-16-10-6-3-7-11-16)13-12-17-20(22(27)25(17)21)26-18(14-31-24(26)29)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17-,18-,19-,20+,21-/m1/s1
InChIKeyOGAJUEPIEWPXOJ-SSSFQFABSA-N
MW452.53 g/mol
LogP3.26
Rot. Bonds5

About methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate

methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 10095382) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID10095382
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namemethyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Sc2ccccc2)CC[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N21
InChIInChI=1S/C24H24N2O5S/c1-30-23(28)21-19(32-16-10-6-3-7-11-16)13-12-17-20(22(27)25(17)21)26-18(14-31-24(26)29)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17-,18-,19-,20+,21-/m1/s1
InChIKeyOGAJUEPIEWPXOJ-SSSFQFABSA-N
XLogP3.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
dimethyl (1S,2S,3R)-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 101273234
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
methyl (1R,5S)-2-oxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxylate
CID 139254683
(2R,5R,6R)-6-(4-methoxyphenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenyl-1,3-oxazinan-4-one
CID 101131007
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107
benzyl 4-[(2S,3S)-2-formyl-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-2,5-dimethyl-1,3-dioxolane-4-carboxylate
CID 18632398
dimethyl 5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3869172
3-[1-(2-bromo-4,5-dimethoxybenzoyl)piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 3844213
(4S)-3-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11689154

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 10095382) is methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate is COC(=O)[C@H]1[C@H](Sc2ccccc2)CC[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N21.
What is the InChIKey of methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is OGAJUEPIEWPXOJ-SSSFQFABSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-30-23(28)21-19(32-16-10-6-3-7-11-16)13-12-17-20(22(27)25(17)21)26-18(14-31-24(26)29)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate?
methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R,7S)-8-oxo-7-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylsulfanyl-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 10095382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).