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

C24H21N2NaO7S — CID 22137750

IUPACsodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2OC(C(=O)[O-])C(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C24H22N2O7S.Na/c1-31-16-12-13-17(19(14-16)32-2)23-25(34-20-11-7-6-10-18(20)26(29)30)21(22(33-23)24(27)28)15-8-4-3-5-9-15;/h3-14,21-23H,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyVYLUGWIJEDKAAK-UHFFFAOYSA-M
MW504.50 g/mol
LogP0.51
Rot. Bonds8

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

sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 22137750) has the molecular formula C24H21N2NaO7S and a molecular weight of 504.50 g/mol. Its IUPAC name is sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namesodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID22137750
Molecular FormulaC24H21N2NaO7S
Molecular Weight504.50 g/mol
Exact Mass504.10
IUPAC Namesodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOc1ccc(C2OC(C(=O)[O-])C(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C24H22N2O7S.Na/c1-31-16-12-13-17(19(14-16)32-2)23-25(34-20-11-7-6-10-18(20)26(29)30)21(22(33-23)24(27)28)15-8-4-3-5-9-15;/h3-14,21-23H,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyVYLUGWIJEDKAAK-UHFFFAOYSA-M
XLogP0.51
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 22137750) is sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is COc1ccc(C2OC(C(=O)[O-])C(c3ccccc3)N2Sc2ccccc2[N+](=O)[O-])c(OC)c1.[Na+].
What is the InChIKey of sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is VYLUGWIJEDKAAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22N2O7S.Na/c1-31-16-12-13-17(19(14-16)32-2)23-25(34-20-11-7-6-10-18(20)26(29)30)21(22(33-23)24(27)28)15-8-4-3-5-9-15;/h3-14,21-23H,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate?
sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 0.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 22137750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).