(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C20H15N3O3S — CID 91167720

IUPAC(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESO=C(O)C1C(C=Cc2ccccn2)=CS[C@H]2C(=Cc3ccccn3)C(=O)N12
InChIInChI=1S/C20H15N3O3S/c24-18-16(11-15-6-2-4-10-22-15)19-23(18)17(20(25)26)13(12-27-19)7-8-14-5-1-3-9-21-14/h1-12,17,19H,(H,25,26)/t17?,19-/m0/s1
InChIKeySUKSMDDCAHBESD-NNBQYGFHSA-N
MW377.43 g/mol
LogP2.83
Rot. Bonds4

About (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 91167720) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID91167720
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESO=C(O)C1C(C=Cc2ccccn2)=CS[C@H]2C(=Cc3ccccn3)C(=O)N12
InChIInChI=1S/C20H15N3O3S/c24-18-16(11-15-6-2-4-10-22-15)19-23(18)17(20(25)26)13(12-27-19)7-8-14-5-1-3-9-21-14/h1-12,17,19H,(H,25,26)/t17?,19-/m0/s1
InChIKeySUKSMDDCAHBESD-NNBQYGFHSA-N
XLogP2.83
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 91167720) is (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is O=C(O)C1C(C=Cc2ccccn2)=CS[C@H]2C(=Cc3ccccn3)C(=O)N12.
What is the InChIKey of (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is SUKSMDDCAHBESD-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-18-16(11-15-6-2-4-10-22-15)19-23(18)17(20(25)26)13(12-27-19)7-8-14-5-1-3-9-21-14/h1-12,17,19H,(H,25,26)/t17?,19-/m0/s1.
What are the key properties of (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 377.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 91167720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).