(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H13NO4S2 — CID 88797043

IUPAC(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCSC(=O)c2ccccc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C15H13NO4S2/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)/t12-/m1/s1
InChIKeyPFUOAGCUMACUCU-GFCCVEGCSA-N
MW335.41 g/mol
LogP2.55
Rot. Bonds5

About (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88797043) has the molecular formula C15H13NO4S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88797043
Molecular FormulaC15H13NO4S2
Molecular Weight335.41 g/mol
Exact Mass335.03
IUPAC Name(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCSC(=O)c2ccccc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C15H13NO4S2/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)/t12-/m1/s1
InChIKeyPFUOAGCUMACUCU-GFCCVEGCSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88797043) is (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(CCSC(=O)c2ccccc2)S[C@@H]2CC(=O)N12.
What is the InChIKey of (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PFUOAGCUMACUCU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13NO4S2/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)/t12-/m1/s1.
What are the key properties of (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).