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

C9H13NO2S2 — CID 104838393

IUPAC4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCSCc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S2/c1-3-6-8(9(11)12)14-7(10-6)5-13-4-2/h3-5H2,1-2H3,(H,11,12)
InChIKeyUSEXIPLDPIVOAP-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.66
Rot. Bonds5

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

4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 104838393) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID104838393
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCSCc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S2/c1-3-6-8(9(11)12)14-7(10-6)5-13-4-2/h3-5H2,1-2H3,(H,11,12)
InChIKeyUSEXIPLDPIVOAP-UHFFFAOYSA-N
XLogP2.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838357
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
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
4-ethyl-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 82227254
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82227238
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid (CID 104838393) is 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid is CCSCc1nc(CC)c(C(=O)O)s1.
What is the InChIKey of 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is USEXIPLDPIVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-3-6-8(9(11)12)14-7(10-6)5-13-4-2/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 231.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).