2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N4O6S2 — CID 54179051

About 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54179051) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54179051
• Molecular Formula: C20H24N4O6S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.11
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H24N4O6S2/c1-5-10(11-8-32-19(21)22-11)14(25)23-13-15(26)24-12(6-7-31-16(13)24)17(27)29-9-30-18(28)20(2,3)4/h5-6,8,13,16H,7,9H2,1-4H3,(H2,21,22)(H,23,25)/t13-,16+/m1/s1
• InChIKey: PANARGYERXUVMY-CJNGLKHVSA-N
• XLogP: 1.50
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54179051) is 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(N)n1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PANARGYERXUVMY-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-5-10(11-8-32-19(21)22-11)14(25)23-13-15(26)24-12(6-7-31-16(13)24)17(27)29-9-30-18(28)20(2,3)4/h5-6,8,13,16H,7,9H2,1-4H3,(H2,21,22)(H,23,25)/t13-,16+/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54179051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).