ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate

C12H19NO2S — CID 175370344

IUPACethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate
SMILESCCCCCc1sc(C)nc1C(=O)OCC
InChIInChI=1S/C12H19NO2S/c1-4-6-7-8-10-11(12(14)15-5-2)13-9(3)16-10/h4-8H2,1-3H3
InChIKeyJZGGVHFVSGBMSW-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate

ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate (PubChem CID 175370344) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate
PubChem CID175370344
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate
SMILESCCCCCc1sc(C)nc1C(=O)OCC
InChIInChI=1S/C12H19NO2S/c1-4-6-7-8-10-11(12(14)15-5-2)13-9(3)16-10/h4-8H2,1-3H3
InChIKeyJZGGVHFVSGBMSW-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolecarboxylic acid, 2-methyl-5-propyl-
CID 83290667
Ethyl 2-methyl-4-propyl-1,3-thiazole-5-carboxylate
CID 56737794
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552826
ethyl 5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 148236742
Ethyl 2-(2-amino-2-oxoethyl)-5-(1-fluorocyclopropyl)-1,3-thiazole-4-carboxylate
CID 153528079
Ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 155136198
Methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
CID 167520494
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
Ethyl 2-methylsulfanyl-5-propyl-1,3-thiazole-4-carboxylate
CID 14358469
Methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 135000172
Methyl 5-ethyl-2-methylthiazole-4-carboxylate
CID 4275287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate (CID 175370344) is ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate is CCCCCc1sc(C)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate?
The InChIKey is JZGGVHFVSGBMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-6-7-8-10-11(12(14)15-5-2)13-9(3)16-10/h4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate?
ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175370344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).