[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C31H26ClN5O5S2 — CID 173307046

About [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173307046) has the molecular formula C31H26ClN5O5S2 and a molecular weight of 648.17 g/mol. Its IUPAC name is [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173307046
• Molecular Formula: C31H26ClN5O5S2
• Molecular Weight: 648.17 g/mol
• Exact Mass: 647.11
• IUPAC Name: [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(=O)C2(Cl)CN3C(=O)C[C@H]3SC2N)cs1
• InChI: InChI=1S/C31H26ClN5O5S2/c32-30(18-37-23(38)16-24(37)44-27(30)33)28(40)41-26(39)25(22-17-43-29(34)35-22)36-42-31(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,24,27H,16,18,33H2,(H2,34,35)/t24-,27?,30?/m1/s1
• InChIKey: WKYWYZIADMZNJS-YIOUDBMRSA-N
• XLogP: 4.08
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.17
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173307046) is [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(=O)C2(Cl)CN3C(=O)C[C@H]3SC2N)cs1.

What is the InChIKey of [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is WKYWYZIADMZNJS-YIOUDBMRSA-N. The full InChI is InChI=1S/C31H26ClN5O5S2/c32-30(18-37-23(38)16-24(37)44-27(30)33)28(40)41-26(39)25(22-17-43-29(34)35-22)36-42-31(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,24,27H,16,18,33H2,(H2,34,35)/t24-,27?,30?/m1/s1.

What are the key properties of [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 648.17 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl] (6R)-4-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173307046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).