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

C13H12FNO2S — CID 113288023

IUPACmethyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cccc(F)c2)nc1C
InChIInChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)18-11(15-8)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3
InChIKeySVSQBKWQJMPXKX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.97
Rot. Bonds3

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

methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 113288023) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID113288023
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cccc(F)c2)nc1C
InChIInChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)18-11(15-8)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3
InChIKeySVSQBKWQJMPXKX-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-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
CID 115327961
N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
1-[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 61289018
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327953
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
methyl 2-[5-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327900
(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55667253
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 113288023) is methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cc2cccc(F)c2)nc1C.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SVSQBKWQJMPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-12(13(16)17-2)18-11(15-8)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-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-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 113288023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).