4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid

C13H12FNO2S2 — CID 104838402

IUPAC4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C13H12FNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyYHLDALAVIVVBLC-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.84
Rot. Bonds5

About 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 104838402) has the molecular formula C13H12FNO2S2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID104838402
Molecular FormulaC13H12FNO2S2
Molecular Weight297.38 g/mol
Exact Mass297.03
IUPAC Name4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C13H12FNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyYHLDALAVIVVBLC-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841445
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
N-[[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 66073362
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393
2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838357
4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730086
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66070456
4-ethyl-2-(2-ethylsulfanyl-6-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 104838329

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid (CID 104838402) is 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(CSc2cccc(F)c2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YHLDALAVIVVBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).