2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone

C21H17F3N2O3S — CID 123585211

IUPAC2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone
SMILESCC(=NOCc1csc(C(F)(F)F)n1)c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-14(26-29-11-17-13-30-20(25-17)21(22,23)24)15-7-9-18(10-8-15)28-12-19(27)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyREEZVUMCRDEQFP-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.36
Rot. Bonds8

About 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone

2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone (PubChem CID 123585211) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone
PubChem CID123585211
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone
SMILESCC(=NOCc1csc(C(F)(F)F)n1)c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-14(26-29-11-17-13-30-20(25-17)21(22,23)24)15-7-9-18(10-8-15)28-12-19(27)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyREEZVUMCRDEQFP-UHFFFAOYSA-N
XLogP5.36
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone?
The IUPAC name of 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone (CID 123585211) is 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone.
What is the SMILES notation for 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone?
The canonical SMILES for 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone is CC(=NOCc1csc(C(F)(F)F)n1)c1ccc(OCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone?
The InChIKey is REEZVUMCRDEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-14(26-29-11-17-13-30-20(25-17)21(22,23)24)15-7-9-18(10-8-15)28-12-19(27)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone?
2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone has a molecular weight of 434.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-methyl-N-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]carbonimidoyl]phenoxy]-1-phenylethanone is sourced from PubChem (CID 123585211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).