2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H26F2N6O7S3 — CID 23277529

About 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23277529) has the molecular formula C20H26F2N6O7S3 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23277529
• Molecular Formula: C20H26F2N6O7S3
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.10
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)CSC21
• InChI: InChI=1S/C20H26F2N6O7S3/c1-19(2,3)16(32)35-9-34-13(30)12-10(7-38-18-24-25-26-27(18)4)6-36-15-20(33-5,14(31)28(12)15)23-11(29)8-37-17(21)22/h15,17H,6-9H2,1-5H3,(H,23,29)
• InChIKey: WUWCITSTPZJTFG-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 154.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23277529) is 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)CSC21.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WUWCITSTPZJTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O7S3/c1-19(2,3)16(32)35-9-34-13(30)12-10(7-38-18-24-25-26-27(18)4)6-36-15-20(33-5,14(31)28(12)15)23-11(29)8-37-17(21)22/h15,17H,6-9H2,1-5H3,(H,23,29).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 596.66 g/mol, XLogP of 0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23277529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).