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

C13H12FNO2S2 — CID 113306535

IUPACmethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CSc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H12FNO2S2/c1-8-12(13(16)17-2)15-11(19-8)7-18-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyCOVGXTJJGDYLJL-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.67
Rot. Bonds4

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

methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113306535) has the molecular formula C13H12FNO2S2 and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113306535
Molecular FormulaC13H12FNO2S2
Molecular Weight297.38 g/mol
Exact Mass297.03
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CSc2ccc(F)cc2)sc1C
InChIInChI=1S/C13H12FNO2S2/c1-8-12(13(16)17-2)15-11(19-8)7-18-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyCOVGXTJJGDYLJL-UHFFFAOYSA-N
XLogP3.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
CID 80572631
5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696260
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422857
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 66065930
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
N-[[4-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 113306535) is methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CSc2ccc(F)cc2)sc1C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is COVGXTJJGDYLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S2/c1-8-12(13(16)17-2)15-11(19-8)7-18-10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).