3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N6O6S — CID 54414029

About 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54414029) has the molecular formula C18H18N6O6S and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54414029
• Molecular Formula: C18H18N6O6S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.10
• IUPAC Name: 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CO1
• InChI: InChI=1S/C18H18N6O6S/c1-23-18(20-21-22-23)31-9-12-15(17(27)28)24-11(7-30-12)14(16(24)26)19-13(25)8-29-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,19,25)(H,27,28)
• InChIKey: RJAYQCNODLKNDL-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 148.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54414029) is 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CO1.

What is the InChIKey of 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RJAYQCNODLKNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6S/c1-23-18(20-21-22-23)31-9-12-15(17(27)28)24-11(7-30-12)14(16(24)26)19-13(25)8-29-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,19,25)(H,27,28).

What are the key properties of 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54414029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).