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

C28H41N5O7S2 — CID 13038782

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

tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13038782) has the molecular formula C28H41N5O7S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13038782
• Molecular Formula: C28H41N5O7S2
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.24
• IUPAC Name: tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCCCCCCCCCCC(=O)OCOC(=O)C1=CCSC2C(NC(=O)/C(=N/OC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C28H41N5O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(34)39-18-40-27(37)20-15-16-41-26-23(25(36)33(20)26)31-24(35)22(32-38-2)19-17-42-28(29)30-19/h15,17,23,26H,3-14,16,18H2,1-2H3,(H2,29,30)(H,31,35)/b32-22+
• InChIKey: VMUCTJMCVRAEBB-WEMUVCOSSA-N
• XLogP: 4.10
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13038782) is tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCCCCCCCCCC(=O)OCOC(=O)C1=CCSC2C(NC(=O)/C(=N/OC)c3csc(N)n3)C(=O)N12.

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

The InChIKey is VMUCTJMCVRAEBB-WEMUVCOSSA-N. The full InChI is InChI=1S/C28H41N5O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(34)39-18-40-27(37)20-15-16-41-26-23(25(36)33(20)26)31-24(35)22(32-38-2)19-17-42-28(29)30-19/h15,17,23,26H,3-14,16,18H2,1-2H3,(H2,29,30)(H,31,35)/b32-22+.

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

tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 4.10, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecanoyloxymethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13038782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).