ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C27H24FN3O3S — CID 54364903

IUPACethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NOCF)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H24FN3O3S/c1-2-33-25(32)24(31-34-19-28)23-18-35-26(29-23)30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,2,19H2,1H3,(H,29,30)
InChIKeyUPCLWCOLQGKPCN-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.76
Rot. Bonds10

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

ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 54364903) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
PubChem CID54364903
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Nameethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NOCF)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H24FN3O3S/c1-2-33-25(32)24(31-34-19-28)23-18-35-26(29-23)30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,2,19H2,1H3,(H,29,30)
InChIKeyUPCLWCOLQGKPCN-UHFFFAOYSA-N
XLogP5.76
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 12766144
ethyl 2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54124335
ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
CID 14807371
ethyl (2E)-2-(3,3-dichloroprop-2-enoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 86742858
ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 88629408
2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 54390459
(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 173435729
diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 23198625
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925
methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 71752859
[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54189993
(2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 12784197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 54364903) is ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(=NOCF)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is UPCLWCOLQGKPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-2-33-25(32)24(31-34-19-28)23-18-35-26(29-23)30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,2,19H2,1H3,(H,29,30).
What are the key properties of ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 489.57 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(fluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 54364903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).