ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate

C13H19NO2S — CID 121302207

IUPACethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CC(C)(C)C2)cs1
InChIInChI=1S/C13H19NO2S/c1-4-16-12(15)11-14-10(8-17-11)5-9-6-13(2,3)7-9/h8-9H,4-7H2,1-3H3
InChIKeyUEDOLNQPWKFISS-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 121302207) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID121302207
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CC2CC(C)(C)C2)cs1
InChIInChI=1S/C13H19NO2S/c1-4-16-12(15)11-14-10(8-17-11)5-9-6-13(2,3)7-9/h8-9H,4-7H2,1-3H3
InChIKeyUEDOLNQPWKFISS-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 4-[[2-aminoethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylate
CID 62686652
ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate
CID 94871182
ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 159426048
ethyl 4-(1-aminocyclobutyl)-1,3-thiazole-2-carboxylate
CID 70793451
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 112628264
ethyl 4-[(2-bromo-5-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
CID 55648897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate (CID 121302207) is ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CC2CC(C)(C)C2)cs1.
What is the InChIKey of ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is UEDOLNQPWKFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-12(15)11-14-10(8-17-11)5-9-6-13(2,3)7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121302207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).