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

C38H31F2N7O5S2 — CID 139642062

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

(6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139642062) has the molecular formula C38H31F2N7O5S2 and a molecular weight of 767.84 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139642062
• Molecular Formula: C38H31F2N7O5S2
• Molecular Weight: 767.84 g/mol
• Exact Mass: 767.18
• IUPAC Name: (6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)C(=NOC(F)CF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C38H31F2N7O5S2/c39-21-28(40)52-44-29(33(48)41-30-34(49)47-31(36(50)51)24(23-53-35(30)47)22-46-19-11-4-12-20-46)32-42-37(54-45-32)43-38(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-20,28,30,35H,21-23H2,(H2-,41,42,43,45,48,50,51)/t28?,30-,35-/m1/s1
• InChIKey: FEAPSGUJQBEHDC-SVNVZXETSA-N
• XLogP: 3.32
• TPSA: 152.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.84
LogP ≤ 5	3.32
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,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139642062) is (6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)C(=NOC(F)CF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

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

The InChIKey is FEAPSGUJQBEHDC-SVNVZXETSA-N. The full InChI is InChI=1S/C38H31F2N7O5S2/c39-21-28(40)52-44-29(33(48)41-30-34(49)47-31(36(50)51)24(23-53-35(30)47)22-46-19-11-4-12-20-46)32-42-37(54-45-32)43-38(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-20,28,30,35H,21-23H2,(H2-,41,42,43,45,48,50,51)/t28?,30-,35-/m1/s1.

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

(6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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 767.84 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(1,2-difluoroethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]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 139642062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).