(2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H15N5O4S — CID 2762724

About (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 2762724) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 2762724
• Molecular Formula: C15H15N5O4S
• Molecular Weight: 361.38 g/mol
• Exact Mass: 361.08
• IUPAC Name: (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(N=[N+]=[N-])cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C15H15N5O4S/c1-15(2)10(14(23)24)20-12(22)9(13(20)25-15)17-11(21)7-3-5-8(6-4-7)18-19-16/h3-6,9-10,13H,1-2H3,(H,17,21)(H,23,24)/t9-,10+,13-/m1/s1
• InChIKey: WSPHPHTWMSJUJQ-GBIKHYSHSA-N
• XLogP: 1.87
• TPSA: 135.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.38
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 2762724) is (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(N=[N+]=[N-])cc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WSPHPHTWMSJUJQ-GBIKHYSHSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-15(2)10(14(23)24)20-12(22)9(13(20)25-15)17-11(21)7-3-5-8(6-4-7)18-19-16/h3-6,9-10,13H,1-2H3,(H,17,21)(H,23,24)/t9-,10+,13-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 2762724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).