(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14071002) has the molecular formula C24H23N4O5S+ and a molecular weight of 479.54 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	14071002
Molecular Formula	C24H23N4O5S+
Molecular Weight	479.54 g/mol
Exact Mass	479.14
IUPAC Name	(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	COc1ccc(COC(=O)C2=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@@H]3[C@H](N)C(=O)N23)cc1
InChI	InChI=1S/C24H23N4O5S/c1-31-18-4-2-15(3-5-18)12-32-24(30)21-17(13-34-23-20(25)22(29)28(21)23)11-27-8-6-16(7-9-27)19-10-26-14-33-19/h2-10,14,20,23H,11-13,25H2,1H3/q+1/t20-,23-/m1/s1
InChIKey	YKZWCJISESQFSU-NFBKMPQASA-N
XLogP	1.88
TPSA	111.77 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14071002) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@@H]3[C@H](N)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YKZWCJISESQFSU-NFBKMPQASA-N. The full InChI is InChI=1S/C24H23N4O5S/c1-31-18-4-2-15(3-5-18)12-32-24(30)21-17(13-34-23-20(25)22(29)28(21)23)11-27-8-6-16(7-9-27)19-10-26-14-33-19/h2-10,14,20,23H,11-13,25H2,1H3/q+1/t20-,23-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14071002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).