[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C18H16N6O6S3 — CID 88598764

About [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 88598764) has the molecular formula C18H16N6O6S3 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 88598764
• Molecular Formula: C18H16N6O6S3
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.03
• IUPAC Name: [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(OC(=O)O)=C(C=Cc3cncs3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H16N6O6S3/c1-29-23-11(10-6-32-17(19)21-10)13(25)22-12-14(26)24-15(30-18(27)28)8(5-31-16(12)24)2-3-9-4-20-7-33-9/h2-4,6-7,12,16H,5H2,1H3,(H2,19,21)(H,22,25)(H,27,28)/t12?,16-/m0/s1
• InChIKey: KBHHAJXBYUOQOT-INSVYWFGSA-N
• XLogP: 1.55
• TPSA: 169.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
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 [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 88598764) is [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is CON=C(C(=O)NC1C(=O)N2C(OC(=O)O)=C(C=Cc3cncs3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is KBHHAJXBYUOQOT-INSVYWFGSA-N. The full InChI is InChI=1S/C18H16N6O6S3/c1-29-23-11(10-6-32-17(19)21-10)13(25)22-12-14(26)24-15(30-18(27)28)8(5-31-16(12)24)2-3-9-4-20-7-33-9/h2-4,6-7,12,16H,5H2,1H3,(H2,19,21)(H,22,25)(H,27,28)/t12?,16-/m0/s1.

What are the key properties of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 508.56 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3-thiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 88598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).