(3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H19N5O9S2 — CID 131715380

About (3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131715380) has the molecular formula C23H19N5O9S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131715380
• Molecular Formula: C23H19N5O9S2
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.06
• IUPAC Name: (3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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)=C(COC(N)=O)CS[C@H]12)c1cscn1
• InChI: InChI=1S/C23H19N5O9S2/c1-34-27-14(13-8-38-9-25-13)17(29)26-15-18(30)28-16(10(6-35-23(24)33)7-39-19(15)28)21(32)37-22-12-5-3-2-4-11(12)20(31)36-22/h2-5,8-9,15,19,22H,6-7H2,1H3,(H2,24,33)(H,26,29)/b27-14+/t15?,19-,22?/m1/s1
• InChIKey: UMVLITJVIQMGML-STIHLJBJSA-N
• XLogP: 0.66
• TPSA: 188.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131715380) is (3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]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)=C(COC(N)=O)CS[C@H]12)c1cscn1.

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

The InChIKey is UMVLITJVIQMGML-STIHLJBJSA-N. The full InChI is InChI=1S/C23H19N5O9S2/c1-34-27-14(13-8-38-9-25-13)17(29)26-15-18(30)28-16(10(6-35-23(24)33)7-39-19(15)28)21(32)37-22-12-5-3-2-4-11(12)20(31)36-22/h2-5,8-9,15,19,22H,6-7H2,1H3,(H2,24,33)(H,26,29)/b27-14+/t15?,19-,22?/m1/s1.

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

(3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxo-1H-2-benzofuran-1-yl) (6R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131715380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).