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

C30H28ClN3O4S — CID 90415590

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

tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (PubChem CID 90415590) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• PubChem CID: 90415590
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• SMILES: CC(C)(C)OC(=O)CO/N=C(/C(=O)Cl)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H28ClN3O4S/c1-29(2,3)38-25(35)19-37-34-26(27(31)36)24-20-39-28(32-24)33-30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20H,19H2,1-3H3,(H,32,33)/b34-26+
• InChIKey: GANKHENMASGMHR-JJNGWGCYSA-N
• XLogP: 6.37
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The IUPAC name of tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (CID 90415590) is tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

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

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

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

The InChIKey is GANKHENMASGMHR-JJNGWGCYSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-29(2,3)38-25(35)19-37-34-26(27(31)36)24-20-39-28(32-24)33-30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20H,19H2,1-3H3,(H,32,33)/b34-26+.

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

tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate has a molecular weight of 562.09 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate is sourced from PubChem (CID 90415590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).