(2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide

C34H31N5O4S — CID 89268712

About (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide

(2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide (PubChem CID 89268712) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide.

Molecular Properties

• Compound Name: (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide
• PubChem CID: 89268712
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide
• SMILES: CC1=C(C=O)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(N)sc3C)C2CC1
• InChI: InChI=1S/C34H31N5O4S/c1-21-18-19-26-29(32(42)39(26)27(21)20-40)36-31(41)30(28-22(2)44-33(35)37-28)38-43-34(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20,26,29H,18-19H2,1-2H3,(H2,35,37)(H,36,41)/b38-30-
• InChIKey: JIVQMHZCQFOFJD-ZREQDNEKSA-N
• XLogP: 4.71
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide?

The IUPAC name of (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide (CID 89268712) is (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide.

What is the SMILES notation for (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide?

The canonical SMILES for (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide is CC1=C(C=O)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(N)sc3C)C2CC1.

What is the InChIKey of (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide?

The InChIKey is JIVQMHZCQFOFJD-ZREQDNEKSA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-21-18-19-26-29(32(42)39(26)27(21)20-40)36-31(41)30(28-22(2)44-33(35)37-28)38-43-34(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20,26,29H,18-19H2,1-2H3,(H2,35,37)(H,36,41)/b38-30-.

What are the key properties of (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide?

(2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide has a molecular weight of 605.72 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide is sourced from PubChem (CID 89268712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).