sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene

C20H22N3NaO8S — CID 67902016

IUPACsodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC(=O)NCCSC1CC(=O)OC1(C(=O)[O-])N1OC[C@H](NC(C)=O)C1=O.[Na+].c1cc2ccc1-2
InChIInChI=1S/C14H19N3O8S.C6H4.Na/c1-7(18)15-3-4-26-10-5-11(20)25-14(10,13(22)23)17-12(21)9(6-24-17)16-8(2)19;1-2-6-4-3-5(1)6;/h9-10H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,22,23);1-4H;/q;;+1/p-1/t9-,10?,14?;;/m0../s1
InChIKeyHHLPPICZYOPGDZ-UBRJIIFXSA-M
MW487.47 g/mol
LogP-4.43
Rot. Bonds7

About sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene

sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 67902016) has the molecular formula C20H22N3NaO8S and a molecular weight of 487.47 g/mol. Its IUPAC name is sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Namesodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID67902016
Molecular FormulaC20H22N3NaO8S
Molecular Weight487.47 g/mol
Exact Mass487.10
IUPAC Namesodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC(=O)NCCSC1CC(=O)OC1(C(=O)[O-])N1OC[C@H](NC(C)=O)C1=O.[Na+].c1cc2ccc1-2
InChIInChI=1S/C14H19N3O8S.C6H4.Na/c1-7(18)15-3-4-26-10-5-11(20)25-14(10,13(22)23)17-12(21)9(6-24-17)16-8(2)19;1-2-6-4-3-5(1)6;/h9-10H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,22,23);1-4H;/q;;+1/p-1/t9-,10?,14?;;/m0../s1
InChIKeyHHLPPICZYOPGDZ-UBRJIIFXSA-M
XLogP-4.43
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 5-4.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene (CID 67902016) is sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene is CC(=O)NCCSC1CC(=O)OC1(C(=O)[O-])N1OC[C@H](NC(C)=O)C1=O.[Na+].c1cc2ccc1-2.
What is the InChIKey of sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is HHLPPICZYOPGDZ-UBRJIIFXSA-M. The full InChI is InChI=1S/C14H19N3O8S.C6H4.Na/c1-7(18)15-3-4-26-10-5-11(20)25-14(10,13(22)23)17-12(21)9(6-24-17)16-8(2)19;1-2-6-4-3-5(1)6;/h9-10H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,22,23);1-4H;/q;;+1/p-1/t9-,10?,14?;;/m0../s1.
What are the key properties of sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene?
sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 487.47 g/mol, XLogP of -4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(2-acetamidoethylsulfanyl)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 67902016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).