8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide

About 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide

8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide (PubChem CID 46944739) has the molecular formula C29H26BrN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide.

Molecular Properties

Compound Name	8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide
PubChem CID	46944739
Molecular Formula	C29H26BrN3O4S
Molecular Weight	592.52 g/mol
Exact Mass	591.08
IUPAC Name	8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide
SMILES	O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc(C[n+]4ccccc4)cc3)CSC12.[Br-]
InChI	InChI=1S/C29H25N3O4S.BrH/c33-24(17-21-7-3-1-4-8-21)30-25-27(34)32-26(29(35)36)23(19-37-28(25)32)14-13-20-9-11-22(12-10-20)18-31-15-5-2-6-16-31;/h1-16,25,28H,17-19H2,(H-,30,33,35,36);1H/b14-13+;
InChIKey	ZVCFTQMXPJQDCF-IERUDJENSA-N
XLogP	0.02
TPSA	90.59 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide?

The IUPAC name of 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide (CID 46944739) is 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide.

What is the SMILES notation for 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide?

The canonical SMILES for 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc(C[n+]4ccccc4)cc3)CSC12.[Br-].

What is the InChIKey of 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide?

The InChIKey is ZVCFTQMXPJQDCF-IERUDJENSA-N. The full InChI is InChI=1S/C29H25N3O4S.BrH/c33-24(17-21-7-3-1-4-8-21)30-25-27(34)32-26(29(35)36)23(19-37-28(25)32)14-13-20-9-11-22(12-10-20)18-31-15-5-2-6-16-31;/h1-16,25,28H,17-19H2,(H-,30,33,35,36);1H/b14-13+;.

What are the key properties of 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide?

8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide has a molecular weight of 592.52 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide is sourced from PubChem (CID 46944739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).