methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate

C13H12FNO2S — CID 113306531

IUPACmethyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)15-11(18-8)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3
InChIKeyOVMNJYGXEFRGBJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113306531) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113306531
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)15-11(18-8)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3
InChIKeyOVMNJYGXEFRGBJ-UHFFFAOYSA-N
XLogP2.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306535
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 5-amino-6-[(4-fluorophenyl)methyl]-3-methylpyrazine-2-carboxylate
CID 156875136
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422857
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 113306531) is methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cc2ccc(F)cc2)sc1C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is OVMNJYGXEFRGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)15-11(18-8)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).