methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate

C25H24N2O7S — CID 89246773

IUPACmethyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1OC(c2ccc(OC)cc2OC)N(Sc2ccccc2[N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C25H24N2O7S/c1-31-17-13-14-18(20(15-17)32-2)24-26(35-21-12-8-7-11-19(21)27(29)30)22(16-9-5-4-6-10-16)23(34-24)25(28)33-3/h4-15,22-24H,1-3H3/t22-,23?,24?/m0/s1
InChIKeyBOQAZOIBDUABAD-BOMBAVFCSA-N
MW496.54 g/mol
LogP4.93
Rot. Bonds8

About methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate

methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 89246773) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID89246773
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1OC(c2ccc(OC)cc2OC)N(Sc2ccccc2[N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C25H24N2O7S/c1-31-17-13-14-18(20(15-17)32-2)24-26(35-21-12-8-7-11-19(21)27(29)30)22(16-9-5-4-6-10-16)23(34-24)25(28)33-3/h4-15,22-24H,1-3H3/t22-,23?,24?/m0/s1
InChIKeyBOQAZOIBDUABAD-BOMBAVFCSA-N
XLogP4.93
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 22137750
methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 57044936
5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57064229
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
CID 12729317
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503
(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10128261
3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 174163738
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
2,4-dimethoxy-N-(2-nitrophenyl)benzamide
CID 5149681
[(2S,3S,4S,13S)-4-acetyloxy-3-amino-13-formyloxy-1,10-dihydroxy-4-(hydroxymethyl)-5,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate;2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine;ethane
CID 143209550
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 89246773) is methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is COC(=O)C1OC(c2ccc(OC)cc2OC)N(Sc2ccccc2[N+](=O)[O-])[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is BOQAZOIBDUABAD-BOMBAVFCSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-31-17-13-14-18(20(15-17)32-2)24-26(35-21-12-8-7-11-19(21)27(29)30)22(16-9-5-4-6-10-16)23(34-24)25(28)33-3/h4-15,22-24H,1-3H3/t22-,23?,24?/m0/s1.
What are the key properties of methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 89246773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).