(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C16H16N2O5S — CID 18594532

About (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 18594532) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• PubChem CID: 18594532
• Molecular Formula: C16H16N2O5S
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.08
• IUPAC Name: (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• SMILES: C=C1CS[C@H]2C(NC(=O)C(O)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C16H16N2O5S/c1-8-7-24-15-10(14(21)18(15)11(8)16(22)23)17-13(20)12(19)9-5-3-2-4-6-9/h2-6,10-12,15,19H,1,7H2,(H,17,20)(H,22,23)/t10?,11?,12?,15-/m0/s1
• InChIKey: FRGLDTJFUZYXNI-DLZGIZMMSA-N
• XLogP: 0.13
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 18594532) is (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS[C@H]2C(NC(=O)C(O)c3ccccc3)C(=O)N2C1C(=O)O.

What is the InChIKey of (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The InChIKey is FRGLDTJFUZYXNI-DLZGIZMMSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-8-7-24-15-10(14(21)18(15)11(8)16(22)23)17-13(20)12(19)9-5-3-2-4-6-9/h2-6,10-12,15,19H,1,7H2,(H,17,20)(H,22,23)/t10?,11?,12?,15-/m0/s1.

What are the key properties of (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 18594532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).