3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N3O6S3 — CID 3006696

IUPAC3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]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(=S)N(C)Cc3ccccc3)C2SC1
InChIInChI=1S/C21H23N3O6S3/c1-12(25)30-9-14-10-32-19-16(18(27)24(19)17(14)20(28)29)22-15(26)11-33-21(31)23(2)8-13-6-4-3-5-7-13/h3-7,16,19H,8-11H2,1-2H3,(H,22,26)(H,28,29)
InChIKeyDBFUCAGTNWVKHY-UHFFFAOYSA-N
MW509.63 g/mol
LogP1.44
Rot. Bonds8

About 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3006696) has the molecular formula C21H23N3O6S3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3006696
Molecular FormulaC21H23N3O6S3
Molecular Weight509.63 g/mol
Exact Mass509.07
IUPAC Name3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]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(=S)N(C)Cc3ccccc3)C2SC1
InChIInChI=1S/C21H23N3O6S3/c1-12(25)30-9-14-10-32-19-16(18(27)24(19)17(14)20(28)29)22-15(26)11-33-21(31)23(2)8-13-6-4-3-5-7-13/h3-7,16,19H,8-11H2,1-2H3,(H,22,26)(H,28,29)
InChIKeyDBFUCAGTNWVKHY-UHFFFAOYSA-N
XLogP1.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3006696) is 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]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-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]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(=S)N(C)Cc3ccccc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DBFUCAGTNWVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S3/c1-12(25)30-9-14-10-32-19-16(18(27)24(19)17(14)20(28)29)22-15(26)11-33-21(31)23(2)8-13-6-4-3-5-7-13/h3-7,16,19H,8-11H2,1-2H3,(H,22,26)(H,28,29).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.63 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3006696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).