(6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C38H29FN8O5S3 — CID 173322560

About (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173322560) has the molecular formula C38H29FN8O5S3 and a molecular weight of 792.90 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173322560
• Molecular Formula: C38H29FN8O5S3
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(C=Cc2csc3cncn23)CS[C@@H]2[C@H](NC(=O)/C(=N\OCF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C38H29FN8O5S3/c39-21-52-44-29(32-42-37(55-45-32)43-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33(48)41-30-34(49)47-31(36(50)51)23(19-54-35(30)47)16-17-27-20-53-28-18-40-22-46(27)28/h1-18,20,22,30,35H,19,21H2,(H,41,48)(H,50,51)(H,42,43,45)/b17-16?,44-29-/t30-,35-/m1/s1
• InChIKey: HIVMPQYXGYHOEG-IJUYADQZSA-N
• XLogP: 5.75
• TPSA: 163.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173322560) is (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C=Cc2csc3cncn23)CS[C@@H]2[C@H](NC(=O)/C(=N\OCF)c3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HIVMPQYXGYHOEG-IJUYADQZSA-N. The full InChI is InChI=1S/C38H29FN8O5S3/c39-21-52-44-29(32-42-37(55-45-32)43-38(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33(48)41-30-34(49)47-31(36(50)51)23(19-54-35(30)47)16-17-27-20-53-28-18-40-22-46(27)28/h1-18,20,22,30,35H,19,21H2,(H,41,48)(H,50,51)(H,42,43,45)/b17-16?,44-29-/t30-,35-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 792.90 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(fluoromethoxyimino)-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-(2-imidazo[5,1-b][1,3]thiazol-3-ylethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).