(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H12N2O5S — CID 18602446

IUPAC(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12
InChIInChI=1S/C15H12N2O5S/c1-7(18)10-12(19)17-11(14(20)21)15(23-13(10)17)22-9-4-2-8(6-16)3-5-9/h2-5,7,10,13,18H,1H3,(H,20,21)/t7-,10+,13?/m1/s1
InChIKeyRRIASPSLXVPUGZ-YNYLGKETSA-N
MW332.34 g/mol
LogP1.10
Rot. Bonds4

About (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18602446) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18602446
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12
InChIInChI=1S/C15H12N2O5S/c1-7(18)10-12(19)17-11(14(20)21)15(23-13(10)17)22-9-4-2-8(6-16)3-5-9/h2-5,7,10,13,18H,1H3,(H,20,21)/t7-,10+,13?/m1/s1
InChIKeyRRIASPSLXVPUGZ-YNYLGKETSA-N
XLogP1.10
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18602446) is (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12.
What is the InChIKey of (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RRIASPSLXVPUGZ-YNYLGKETSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-7(18)10-12(19)17-11(14(20)21)15(23-13(10)17)22-9-4-2-8(6-16)3-5-9/h2-5,7,10,13,18H,1H3,(H,20,21)/t7-,10+,13?/m1/s1.
What are the key properties of (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18602446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).