ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid

C20H30N2O4S2 — CID 139349558

IUPACethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid
SMILESCCCCCc1cnc(C(=O)O)s1.CCCCCc1cnc(C(=O)OCC)s1
InChIInChI=1S/C11H17NO2S.C9H13NO2S/c1-3-5-6-7-9-8-12-10(15-9)11(13)14-4-2;1-2-3-4-5-7-6-10-8(13-7)9(11)12/h8H,3-7H2,1-2H3;6H,2-5H2,1H3,(H,11,12)
InChIKeyURMMFCYLLHRZAU-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.63
Rot. Bonds11

About ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid

ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid (PubChem CID 139349558) has the molecular formula C20H30N2O4S2 and a molecular weight of 426.60 g/mol. Its IUPAC name is ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid
PubChem CID139349558
Molecular FormulaC20H30N2O4S2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC Nameethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid
SMILESCCCCCc1cnc(C(=O)O)s1.CCCCCc1cnc(C(=O)OCC)s1
InChIInChI=1S/C11H17NO2S.C9H13NO2S/c1-3-5-6-7-9-8-12-10(15-9)11(13)14-4-2;1-2-3-4-5-7-6-10-8(13-7)9(11)12/h8H,3-7H2,1-2H3;6H,2-5H2,1H3,(H,11,12)
InChIKeyURMMFCYLLHRZAU-UHFFFAOYSA-N
XLogP5.63
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
CID 3681414
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
(1S)-1-(5-hexyl-1,3-thiazol-2-yl)propan-1-amine
CID 101037825
5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
CID 117192698
5-(2-methyl-1,3-thiazol-5-yl)pentanoic acid
CID 21405586
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid (CID 139349558) is ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid is CCCCCc1cnc(C(=O)O)s1.CCCCCc1cnc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is URMMFCYLLHRZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S.C9H13NO2S/c1-3-5-6-7-9-8-12-10(15-9)11(13)14-4-2;1-2-3-4-5-7-6-10-8(13-7)9(11)12/h8H,3-7H2,1-2H3;6H,2-5H2,1H3,(H,11,12).
What are the key properties of ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid?
ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 426.60 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentyl-1,3-thiazole-2-carboxylate;5-pentyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 139349558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).