2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C11H17NO2S2 — CID 104838357

IUPAC2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-5-7-9(10(13)14)16-8(12-7)6-15-11(2,3)4/h5-6H2,1-4H3,(H,13,14)
InChIKeyGMTGOMXDHFEVFV-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.44
Rot. Bonds4

About 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 104838357) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID104838357
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-5-7-9(10(13)14)16-8(12-7)6-15-11(2,3)4/h5-6H2,1-4H3,(H,13,14)
InChIKeyGMTGOMXDHFEVFV-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
4-ethyl-2-(propoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 104838311
1-[2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841176
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
4-ethyl-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 82227254
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82227238

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 104838357) is 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(CSC(C)(C)C)sc1C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GMTGOMXDHFEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-5-7-9(10(13)14)16-8(12-7)6-15-11(2,3)4/h5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 259.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).