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

C14H11F2NO3S — CID 106696605

IUPACmethyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(F)cc2F)sc1C(C)=O
InChIInChI=1S/C14H11F2NO3S/c1-7(18)13-12(14(19)20-2)17-11(21-13)5-8-3-4-9(15)6-10(8)16/h3-4,6H,5H2,1-2H3
InChIKeyFFWZHSGEBWKPNN-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.00
Rot. Bonds4

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

methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 106696605) has the molecular formula C14H11F2NO3S and a molecular weight of 311.31 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID106696605
Molecular FormulaC14H11F2NO3S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Namemethyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(F)cc2F)sc1C(C)=O
InChIInChI=1S/C14H11F2NO3S/c1-7(18)13-12(14(19)20-2)17-11(21-13)5-8-3-4-9(15)6-10(8)16/h3-4,6H,5H2,1-2H3
InChIKeyFFWZHSGEBWKPNN-UHFFFAOYSA-N
XLogP3.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 106696519
methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
CID 106696642
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 106696605) is methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cc2ccc(F)cc2F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FFWZHSGEBWKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S/c1-7(18)13-12(14(19)20-2)17-11(21-13)5-8-3-4-9(15)6-10(8)16/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).