[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate

C14H13FN2O2S — CID 20850549

IUPAC[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(F)cc1)c1sc(C)nc1C
InChIInChI=1S/C14H13FN2O2S/c1-8-13(20-9(2)17-8)12(16)7-19-14(18)10-3-5-11(15)6-4-10/h3-6,16H,7H2,1-2H3/b16-12-
InChIKeyCWFMGBUURDDEGL-VBKFSLOCSA-N
MW292.33 g/mol
LogP3.12
Rot. Bonds4

About [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate

[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate (PubChem CID 20850549) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate
PubChem CID20850549
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(F)cc1)c1sc(C)nc1C
InChIInChI=1S/C14H13FN2O2S/c1-8-13(20-9(2)17-8)12(16)7-19-14(18)10-3-5-11(15)6-4-10/h3-6,16H,7H2,1-2H3/b16-12-
InChIKeyCWFMGBUURDDEGL-VBKFSLOCSA-N
XLogP3.12
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581912
2-(4-Methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate chloride
CID 16196186
2,4-Dimethyl-5-{[(4-methylbenzoyl)oxy]ethanimidoyl}-1,3-thiazole
CID 5525387
[5-[(4-Fluorophenyl)methyl]-2-phenyl-1,3-thiazol-4-yl]methyl benzoate
CID 44255183
Ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 134858370
2-(4-Methyl-1,3-thiazol-3-ium-5-yl)ethyl benzoate
CID 4592290
[1-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino] 4-fluorobenzoate
CID 2767970
Ethyl 4-[(2-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
CID 40150769
2-(4-Methyl-1,3-thiazol-5-yl)ethyl benzoate
CID 1549711
ethyl 2-[(1S)-1-acetyloxyethyl]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 9862632
Ethyl 4-(2-fluorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 18473860
Ethyl 4-(4-fluorophenyl)-2-methyl-5-thiazolecarboxylate
CID 21943122

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate?
The IUPAC name of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate (CID 20850549) is [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate is [H]/N=C(/COC(=O)c1ccc(F)cc1)c1sc(C)nc1C.
What is the InChIKey of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate?
The InChIKey is CWFMGBUURDDEGL-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-8-13(20-9(2)17-8)12(16)7-19-14(18)10-3-5-11(15)6-4-10/h3-6,16H,7H2,1-2H3/b16-12-.
What are the key properties of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate?
[2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-iminoethyl] 4-fluorobenzoate is sourced from PubChem (CID 20850549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).