tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate

C30H29N3O4S — CID 173419124

About tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate

tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (PubChem CID 173419124) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• PubChem CID: 173419124
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• SMILES: CC(C)(C)OC(=O)CO/N=C(\C=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H29N3O4S/c1-29(2,3)37-27(35)20-36-33-25(19-34)26-21-38-28(31-26)32-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-19,21H,20H2,1-3H3,(H,31,32)/b33-25+
• InChIKey: PWYGZRIPQBSLHS-INKHBPHZSA-N
• XLogP: 5.81
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The IUPAC name of tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (CID 173419124) is tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate is CC(C)(C)OC(=O)CO/N=C(\C=O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The InChIKey is PWYGZRIPQBSLHS-INKHBPHZSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-29(2,3)37-27(35)20-36-33-25(19-34)26-21-38-28(31-26)32-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-19,21H,20H2,1-3H3,(H,31,32)/b33-25+.

What are the key properties of tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate has a molecular weight of 527.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate is sourced from PubChem (CID 173419124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).