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

C14H15NO2S2 — CID 113459171

IUPAC4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(C)c2)sc1C(=O)O
InChIInChI=1S/C14H15NO2S2/c1-3-11-13(14(16)17)19-12(15-11)8-18-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeySGBCSCHZQGDULT-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.00
Rot. Bonds5

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

4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 113459171) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID113459171
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2cccc(C)c2)sc1C(=O)O
InChIInChI=1S/C14H15NO2S2/c1-3-11-13(14(16)17)19-12(15-11)8-18-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeySGBCSCHZQGDULT-UHFFFAOYSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
1-[4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841198
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55246473
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838357
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
[4-ethyl-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methanol
CID 82429154
1-[4-ethyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428830

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid (CID 113459171) is 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(CSc2cccc(C)c2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SGBCSCHZQGDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-3-11-13(14(16)17)19-12(15-11)8-18-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 4.00, 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-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 113459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).