sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H26N7NaO9S — CID 70572232

About sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70572232) has the molecular formula C27H26N7NaO9S and a molecular weight of 647.60 g/mol. Its IUPAC name is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70572232
• Molecular Formula: C27H26N7NaO9S
• Molecular Weight: 647.60 g/mol
• Exact Mass: 647.14
• IUPAC Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(NC(=O)N3CCN(N=Cc4cc(C)on4)C3=O)c3ccccc3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C27H27N7O9S.Na/c1-14-10-18(31-43-14)11-28-33-9-8-32(27(33)41)26(40)30-19(16-6-4-3-5-7-16)22(36)29-20-23(37)34-21(25(38)39)17(12-42-15(2)35)13-44-24(20)34;/h3-7,10-11,19-20,24H,8-9,12-13H2,1-2H3,(H,29,36)(H,30,40)(H,38,39);/q;+1/p-1/t19?,20?,24-;/m0./s1
• InChIKey: GMDDFNZLQXTPRV-ISZWPIOLSA-M
• XLogP: -3.52
• TPSA: 206.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70572232) is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(NC(=O)N3CCN(N=Cc4cc(C)on4)C3=O)c3ccccc3)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GMDDFNZLQXTPRV-ISZWPIOLSA-M. The full InChI is InChI=1S/C27H27N7O9S.Na/c1-14-10-18(31-43-14)11-28-33-9-8-32(27(33)41)26(40)30-19(16-6-4-3-5-7-16)22(36)29-20-23(37)34-21(25(38)39)17(12-42-15(2)35)13-44-24(20)34;/h3-7,10-11,19-20,24H,8-9,12-13H2,1-2H3,(H,29,36)(H,30,40)(H,38,39);/q;+1/p-1/t19?,20?,24-;/m0./s1.

What are the key properties of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 647.60 g/mol, XLogP of -3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70572232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).