(6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C58H49N7O5S3 — CID 173322503

About (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173322503) has the molecular formula C58H49N7O5S3 and a molecular weight of 1020.28 g/mol. Its IUPAC name is (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173322503
• Molecular Formula: C58H49N7O5S3
• Molecular Weight: 1020.28 g/mol
• Exact Mass: 1019.30
• IUPAC Name: (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CN1C=C2SC=C(C=CC3(C(=O)O)CS[C@@H]4[C@H](NC(=O)C(=NOC(c5ccccc5)(c5ccccc5)c5ccccc5)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)C(=O)N4C3)N2C1
• InChI: InChI=1S/C58H49N7O5S3/c1-63-34-48-65(39-63)46(35-71-48)32-33-56(54(68)69)37-64-52(67)50(53(64)73-38-56)60-51(66)49(62-70-58(43-26-14-5-15-27-43,44-28-16-6-17-29-44)45-30-18-7-19-31-45)47-36-72-55(59-47)61-57(40-20-8-2-9-21-40,41-22-10-3-11-23-41)42-24-12-4-13-25-42/h2-36,50,53H,37-39H2,1H3,(H,59,61)(H,60,66)(H,68,69)/t50-,53-,56?/m1/s1
• InChIKey: SSPICUYCOALFTA-ANHHXYFSSA-N
• XLogP: 9.88
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.28
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173322503) is (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CN1C=C2SC=C(C=CC3(C(=O)O)CS[C@@H]4[C@H](NC(=O)C(=NOC(c5ccccc5)(c5ccccc5)c5ccccc5)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)C(=O)N4C3)N2C1.

What is the InChIKey of (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SSPICUYCOALFTA-ANHHXYFSSA-N. The full InChI is InChI=1S/C58H49N7O5S3/c1-63-34-48-65(39-63)46(35-71-48)32-33-56(54(68)69)37-64-52(67)50(53(64)73-38-56)60-51(66)49(62-70-58(43-26-14-5-15-27-43,44-28-16-6-17-29-44)45-30-18-7-19-31-45)47-36-72-55(59-47)61-57(40-20-8-2-9-21-40,41-22-10-3-11-23-41)42-24-12-4-13-25-42/h2-36,50,53H,37-39H2,1H3,(H,59,61)(H,60,66)(H,68,69)/t50-,53-,56?/m1/s1.

What are the key properties of (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 1020.28 g/mol, XLogP of 9.88, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173322503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).