methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H19N5O5S2 — CID 18739452

About methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18739452) has the molecular formula C15H19N5O5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18739452
• Molecular Formula: C15H19N5O5S2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.08
• IUPAC Name: methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-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)OC)=C(C)CSC12)C1CSC(N)=N1
• InChI: InChI=1S/C15H19N5O5S2/c1-6-4-26-13-9(12(22)20(13)10(6)14(23)24-2)18-11(21)8(19-25-3)7-5-27-15(16)17-7/h7,9,13H,4-5H2,1-3H3,(H2,16,17)(H,18,21)/b19-8+
• InChIKey: NELGNVXVESQUIA-UFWORHAWSA-N
• XLogP: -0.73
• TPSA: 135.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18739452) is methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-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)OC)=C(C)CSC12)C1CSC(N)=N1.

What is the InChIKey of methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NELGNVXVESQUIA-UFWORHAWSA-N. The full InChI is InChI=1S/C15H19N5O5S2/c1-6-4-26-13-9(12(22)20(13)10(6)14(23)24-2)18-11(21)8(19-25-3)7-5-27-15(16)17-7/h7,9,13H,4-5H2,1-3H3,(H2,16,17)(H,18,21)/b19-8+.

What are the key properties of methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 413.48 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[(2E)-2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18739452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).