(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H29N7O5S2 — CID 14769582

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14769582) has the molecular formula C36H29N7O5S2 and a molecular weight of 703.81 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14769582
• Molecular Formula: C36H29N7O5S2
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.17
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)ns1
• InChI: InChI=1S/C36H29N7O5S2/c37-35-39-30(41-50-35)27(40-48-36(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26)31(44)38-28-32(45)43-29(34(46)47)23(22-49-33(28)43)21-42-19-11-4-12-20-42/h1-20,28,33H,21-22H2,(H3-,37,38,39,41,44,46,47)/b40-27-/t28?,33-/m1/s1
• InChIKey: NKCMZDKSZSSONG-XLNYJBPZSA-N
• XLogP: 2.22
• TPSA: 166.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14769582) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)ns1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NKCMZDKSZSSONG-XLNYJBPZSA-N. The full InChI is InChI=1S/C36H29N7O5S2/c37-35-39-30(41-50-35)27(40-48-36(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26)31(44)38-28-32(45)43-29(34(46)47)23(22-49-33(28)43)21-42-19-11-4-12-20-42/h1-20,28,33H,21-22H2,(H3-,37,38,39,41,44,46,47)/b40-27-/t28?,33-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 703.81 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14769582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).