(6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H14N4O7S2 — CID 131714211

About (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131714211) has the molecular formula C16H14N4O7S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131714211
• Molecular Formula: C16H14N4O7S2
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.03
• IUPAC Name: (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3cscn3)[C@H]2SC1
• InChI: InChI=1S/C16H14N4O7S2/c1-2-7-4-29-15-11(14(24)20(15)12(7)16(25)26)18-13(23)10(8-5-28-6-17-8)19-27-3-9(21)22/h2,5-6,11,15H,1,3-4H2,(H,18,23)(H,21,22)(H,25,26)/t11?,15-/m1/s1
• InChIKey: AJIOFGHUKPCKEH-JOPIAHFSSA-N
• XLogP: -0.13
• TPSA: 158.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131714211) is (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3cscn3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AJIOFGHUKPCKEH-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H14N4O7S2/c1-2-7-4-29-15-11(14(24)20(15)12(7)16(25)26)18-13(23)10(8-5-28-6-17-8)19-27-3-9(21)22/h2,5-6,11,15H,1,3-4H2,(H,18,23)(H,21,22)(H,25,26)/t11?,15-/m1/s1.

What are the key properties of (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).