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

C17H23N3O7S2 — CID 29957

IUPAC3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN(CC)C(=O)SCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12
InChIInChI=1S/C17H23N3O7S2/c1-4-19(5-2)17(26)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-27-9(3)21)7-28-15(12)20/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25)
InChIKeyUSSNFHJMRCCZGQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.48
Rot. Bonds8

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

3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 29957) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID29957
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Name3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN(CC)C(=O)SCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12
InChIInChI=1S/C17H23N3O7S2/c1-4-19(5-2)17(26)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-27-9(3)21)7-28-15(12)20/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25)
InChIKeyUSSNFHJMRCCZGQ-UHFFFAOYSA-N
XLogP0.48
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

7-Aminocephalosporanic acid
CID 441328
Cephalosporin C
CID 65536
Cefacetrile
CID 91562
7-Aminodeacetoxycephalosporanic acid
CID 33498
Cefathiamidine
CID 15942748
Cephacetrile Sodium
CID 23668837
(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6604287
3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 13729
Cephalosporine
CID 2669
7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 1883
Des-3,5-dichloro-4-pyridinone des-5-methyl-1,3,4-thiadiazole-2-thiol acetate Cefazedone
CID 14168081
CEPHALOSPORIN C Zn
CID 6398668

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)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-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 29957) is 3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)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-(diethylcarbamoylsulfanyl)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-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(CC)C(=O)SCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is USSNFHJMRCCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-4-19(5-2)17(26)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-27-9(3)21)7-28-15(12)20/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 0.48, 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-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 29957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).