sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H17N2NaO6S3 — CID 23675675

About sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23675675) has the molecular formula C15H17N2NaO6S3 and a molecular weight of 440.50 g/mol. Its IUPAC name is sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23675675
• Molecular Formula: C15H17N2NaO6S3
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.01
• IUPAC Name: sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-])=C1SCCS1.[Na+]
• InChI: InChI=1S/C15H18N2O6S3.Na/c1-15(2)8(12(20)21)17-10(19)7(11(17)26-15)16-9(18)6(13(22)23-3)14-24-4-5-25-14;/h7-8,11H,4-5H2,1-3H3,(H,16,18)(H,20,21);/q;+1/p-1
• InChIKey: PROXUPPGDGXDST-UHFFFAOYSA-M
• XLogP: -3.85
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23675675) is sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-])=C1SCCS1.[Na+].

What is the InChIKey of sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PROXUPPGDGXDST-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O6S3.Na/c1-15(2)8(12(20)21)17-10(19)7(11(17)26-15)16-9(18)6(13(22)23-3)14-24-4-5-25-14;/h7-8,11H,4-5H2,1-3H3,(H,16,18)(H,20,21);/q;+1/p-1.

What are the key properties of sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 440.50 g/mol, XLogP of -3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23675675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).