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

C29H25Cl2N3O3S — CID 86742858

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

ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 86742858) has the molecular formula C29H25Cl2N3O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 86742858
• Molecular Formula: C29H25Cl2N3O3S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 565.10
• IUPAC Name: ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)/C(=N/OCC=C(Cl)Cl)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C29H25Cl2N3O3S/c1-2-36-27(35)26(34-37-19-18-25(30)31)24-20-38-28(32-24)33-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,20H,2,19H2,1H3,(H,32,33)/b34-26+
• InChIKey: SRAIGLQAWVGHKC-JJNGWGCYSA-N
• XLogP: 7.15
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	7.15
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': '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-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 86742858) is ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

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

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

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

The InChIKey is SRAIGLQAWVGHKC-JJNGWGCYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3S/c1-2-36-27(35)26(34-37-19-18-25(30)31)24-20-38-28(32-24)33-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,20H,2,19H2,1H3,(H,32,33)/b34-26+.

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

ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 566.51 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86742858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).