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

C18H19N5O9S2 — CID 173359321

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

2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid (PubChem CID 173359321) has the molecular formula C18H19N5O9S2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid
• PubChem CID: 173359321
• Molecular Formula: C18H19N5O9S2
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.06
• IUPAC Name: 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid
• SMILES: C=CC1(C(=O)OCC(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C18H19N5O9S2/c1-2-18(16(30)31-3-9(24)25)6-23-14(29)12(15(23)34-7-18)21-13(28)11(22-32-4-10(26)27)8-5-33-17(19)20-8/h2,5,12,15H,1,3-4,6-7H2,(H2,19,20)(H,21,28)(H,24,25)(H,26,27)/t12?,15-,18?/m1/s1
• InChIKey: JTEWFMJBZGXQSY-HBSPSFQMSA-N
• XLogP: -1.27
• TPSA: 210.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid?

The IUPAC name of 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid (CID 173359321) is 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid.

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

The canonical SMILES for 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid is C=CC1(C(=O)OCC(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1.

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

The InChIKey is JTEWFMJBZGXQSY-HBSPSFQMSA-N. The full InChI is InChI=1S/C18H19N5O9S2/c1-2-18(16(30)31-3-9(24)25)6-23-14(29)12(15(23)34-7-18)21-13(28)11(22-32-4-10(26)27)8-5-33-17(19)20-8/h2,5,12,15H,1,3-4,6-7H2,(H2,19,20)(H,21,28)(H,24,25)(H,26,27)/t12?,15-,18?/m1/s1.

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

2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid has a molecular weight of 513.51 g/mol, XLogP of -1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carbonyl]oxyacetic acid is sourced from PubChem (CID 173359321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).