3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H19N3O7S2 — CID 3006697

IUPAC3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N(C)C)C2SC1
InChIInChI=1S/C15H19N3O7S2/c1-7(19)25-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(24)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23)
InChIKeyQOCPCBCZAFOZIQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP-0.30
Rot. Bonds6

About 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3006697) has the molecular formula C15H19N3O7S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3006697
Molecular FormulaC15H19N3O7S2
Molecular Weight417.47 g/mol
Exact Mass417.07
IUPAC Name3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N(C)C)C2SC1
InChIInChI=1S/C15H19N3O7S2/c1-7(19)25-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(24)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23)
InChIKeyQOCPCBCZAFOZIQ-UHFFFAOYSA-N
XLogP-0.30
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3006697) is 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(=O)N(C)C)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QOCPCBCZAFOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S2/c1-7(19)25-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(24)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3006697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).