(3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H16N4O7S2 — CID 22824437

About (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22824437) has the molecular formula C22H16N4O7S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22824437
• Molecular Formula: C22H16N4O7S2
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.05
• IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC2OC(=O)c3ccccc32)N2C(=O)C(NC(=O)C(=O)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C22H16N4O7S2/c1-2-9-7-34-18-13(25-16(28)15(27)12-8-35-22(23)24-12)17(29)26(18)14(9)20(31)33-21-11-6-4-3-5-10(11)19(30)32-21/h2-6,8,13,18,21H,1,7H2,(H2,23,24)(H,25,28)/t13?,18-,21?/m0/s1
• InChIKey: ZXBBOBYWEGLHRA-QZIMMCEPSA-N
• XLogP: 1.16
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22824437) is (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC2OC(=O)c3ccccc32)N2C(=O)C(NC(=O)C(=O)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZXBBOBYWEGLHRA-QZIMMCEPSA-N. The full InChI is InChI=1S/C22H16N4O7S2/c1-2-9-7-34-18-13(25-16(28)15(27)12-8-35-22(23)24-12)17(29)26(18)14(9)20(31)33-21-11-6-4-3-5-10(11)19(30)32-21/h2-6,8,13,18,21H,1,7H2,(H2,23,24)(H,25,28)/t13?,18-,21?/m0/s1.

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

(3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxo-1H-2-benzofuran-1-yl) (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22824437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).