tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H43N7O7S4 — CID 88607331

About tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88607331) has the molecular formula C31H43N7O7S4 and a molecular weight of 753.99 g/mol. Its IUPAC name is tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88607331
• Molecular Formula: C31H43N7O7S4
• Molecular Weight: 753.99 g/mol
• Exact Mass: 753.21
• IUPAC Name: tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCCCCCCCCCCC(=O)OCOC(=O)C1=C(CSc2cnns2)CS[C@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C31H43N7O7S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(39)44-19-45-30(42)26-20(16-46-23-15-33-37-49-23)17-47-29-25(28(41)38(26)29)35-27(40)24(36-43-2)21-18-48-31(32)34-21/h15,18,25,29H,3-14,16-17,19H2,1-2H3,(H2,32,34)(H,35,40)/b36-24-/t25-,29+/m1/s1
• InChIKey: PAWVTGDODSSTIE-AKWCHKFSSA-N
• XLogP: 5.12
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.99
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88607331) is tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCCCCCCCCCC(=O)OCOC(=O)C1=C(CSc2cnns2)CS[C@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12.

What is the InChIKey of tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PAWVTGDODSSTIE-AKWCHKFSSA-N. The full InChI is InChI=1S/C31H43N7O7S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(39)44-19-45-30(42)26-20(16-46-23-15-33-37-49-23)17-47-29-25(28(41)38(26)29)35-27(40)24(36-43-2)21-18-48-31(32)34-21/h15,18,25,29H,3-14,16-17,19H2,1-2H3,(H2,32,34)(H,35,40)/b36-24-/t25-,29+/m1/s1.

What are the key properties of tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 753.99 g/mol, XLogP of 5.12, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecanoyloxymethyl (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88607331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).