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

C14H16N6O5S2 — CID 131712327

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

(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712327) has the molecular formula C14H16N6O5S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712327
• Molecular Formula: C14H16N6O5S2
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.06
• IUPAC Name: (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C14H16N6O5S2/c15-2-3-25-19-8(6-5-27-14(16)17-6)10(21)18-9-11(22)20-7(13(23)24)1-4-26-12(9)20/h1,5,9,12H,2-4,15H2,(H2,16,17)(H,18,21)(H,23,24)/t9?,12-/m1/s1
• InChIKey: SMCDRJPBIXFKBM-FFFFSGIJSA-N
• XLogP: -1.23
• TPSA: 173.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712327) is (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1.

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

The InChIKey is SMCDRJPBIXFKBM-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H16N6O5S2/c15-2-3-25-19-8(6-5-27-14(16)17-6)10(21)18-9-11(22)20-7(13(23)24)1-4-26-12(9)20/h1,5,9,12H,2-4,15H2,(H2,16,17)(H,18,21)(H,23,24)/t9?,12-/m1/s1.

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

(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).