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

C21H17N5O7S2 — CID 23277443

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

(3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23277443) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23277443
• Molecular Formula: C21H17N5O7S2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.06
• IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC3OC(=O)c4ccccc43)=CCSC12)c1csc(N)n1
• InChI: InChI=1S/C21H17N5O7S2/c1-31-25-13(11-8-35-21(22)23-11)15(27)24-14-16(28)26-12(6-7-34-17(14)26)19(30)33-20-10-5-3-2-4-9(10)18(29)32-20/h2-6,8,14,17,20H,7H2,1H3,(H2,22,23)(H,24,27)/b25-13-
• InChIKey: NORQMYNAOJAZKC-MXAYSNPKSA-N
• XLogP: 0.77
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23277443) is (3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC3OC(=O)c4ccccc43)=CCSC12)c1csc(N)n1.

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

The InChIKey is NORQMYNAOJAZKC-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c1-31-25-13(11-8-35-21(22)23-11)15(27)24-14-16(28)26-12(6-7-34-17(14)26)19(30)33-20-10-5-3-2-4-9(10)18(29)32-20/h2-6,8,14,17,20H,7H2,1H3,(H2,22,23)(H,24,27)/b25-13-.

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

(3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxo-1H-2-benzofuran-1-yl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23277443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).