2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid

C14H16N2O8S2 — CID 57161419

IUPAC2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESCCOC(C=S)(C=S)C(=O)NC1CON(C2(C(=O)O)CCC(=O)O2)C1=O
InChIInChI=1S/C14H16N2O8S2/c1-2-22-13(6-25,7-26)11(19)15-8-5-23-16(10(8)18)14(12(20)21)4-3-9(17)24-14/h6-8H,2-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyWGLOWJWDASQNSP-UHFFFAOYSA-N
MW404.42 g/mol
LogP-0.86
Rot. Bonds8

About 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid

2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid (PubChem CID 57161419) has the molecular formula C14H16N2O8S2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
PubChem CID57161419
Molecular FormulaC14H16N2O8S2
Molecular Weight404.42 g/mol
Exact Mass404.03
IUPAC Name2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESCCOC(C=S)(C=S)C(=O)NC1CON(C2(C(=O)O)CCC(=O)O2)C1=O
InChIInChI=1S/C14H16N2O8S2/c1-2-22-13(6-25,7-26)11(19)15-8-5-23-16(10(8)18)14(12(20)21)4-3-9(17)24-14/h6-8H,2-5H2,1H3,(H,15,19)(H,20,21)
InChIKeyWGLOWJWDASQNSP-UHFFFAOYSA-N
XLogP-0.86
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid (CID 57161419) is 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid is CCOC(C=S)(C=S)C(=O)NC1CON(C2(C(=O)O)CCC(=O)O2)C1=O.
What is the InChIKey of 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is WGLOWJWDASQNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8S2/c1-2-22-13(6-25,7-26)11(19)15-8-5-23-16(10(8)18)14(12(20)21)4-3-9(17)24-14/h6-8H,2-5H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of -0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 57161419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).