ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C29H27N3O3S — CID 12766144

About ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 12766144) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 12766144
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: C=CCO/N=C(/C(=O)OCC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C29H27N3O3S/c1-3-20-35-32-26(27(33)34-4-2)25-21-36-28(30-25)31-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h3,5-19,21H,1,4,20H2,2H3,(H,30,31)/b32-26+
• InChIKey: YTCSCPYCWAGPGA-HMZBKAONSA-N
• XLogP: 6.02
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 12766144) is ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is C=CCO/N=C(/C(=O)OCC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is YTCSCPYCWAGPGA-HMZBKAONSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-3-20-35-32-26(27(33)34-4-2)25-21-36-28(30-25)31-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h3,5-19,21H,1,4,20H2,2H3,(H,30,31)/b32-26+.

What are the key properties of ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 497.62 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 12766144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).