3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H13NO5S — CID 70611318

IUPAC3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCOC(=O)c2ccccc2)SC2CC(=O)N12
InChIInChI=1S/C15H13NO5S/c17-11-8-12-16(11)13(14(18)19)10(22-12)6-7-21-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)
InChIKeyYBHNSMMVLYQRPQ-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.83
Rot. Bonds5

About 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70611318) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70611318
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCOC(=O)c2ccccc2)SC2CC(=O)N12
InChIInChI=1S/C15H13NO5S/c17-11-8-12-16(11)13(14(18)19)10(22-12)6-7-21-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)
InChIKeyYBHNSMMVLYQRPQ-UHFFFAOYSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797043
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797898
(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22816248
(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154521081
(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88773951
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
2-benzoyloxyethyl benzoate;ethene
CID 67969171
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70611318) is 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(CCOC(=O)c2ccccc2)SC2CC(=O)N12.
What is the InChIKey of 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YBHNSMMVLYQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-11-8-12-16(11)13(14(18)19)10(22-12)6-7-21-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19).
What are the key properties of 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70611318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).