ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate

C12H17NO2S — CID 102639208

IUPACethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1nc(C)cs1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-5-12(4,11(14)15-6-2)7-10-13-9(3)8-16-10/h5,8H,1,6-7H2,2-4H3
InChIKeyRNEOMRCTSCXXKD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate

ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate (PubChem CID 102639208) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
PubChem CID102639208
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1nc(C)cs1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-5-12(4,11(14)15-6-2)7-10-13-9(3)8-16-10/h5,8H,1,6-7H2,2-4H3
InChIKeyRNEOMRCTSCXXKD-UHFFFAOYSA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-tert-butyl-1,3-thiazol-2-yl)-2-fluoropropanoate
CID 79816964
Ethyl 3-(4-tert-butyl-1,3-thiazol-2-yl)-2,2-difluoropropanoate
CID 79818064
Ethyl 2-[2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 103146546
Ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate
CID 103146547
Ethyl 2-methyl-2-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]propanoate
CID 104049965
Ethyl 2-(2-propyl-1,3-thiazol-4-yl)acetate
CID 23361341
tert-butyl (3S)-3-(4-methyl-1,3-thiazol-2-yl)butanoate
CID 58305799
Ethyl 1-(2-methyl-1,3-thiazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 58654222
Ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate
CID 59238380
1-(4-methyl-thiazol-2-yl)-cyclopropanecarboxylic Acid Ethyl Ester
CID 66770932
Ethyl 2-(2-tert-butyl-1,3-thiazol-4-yl)acetate
CID 78918314
Butyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 91012752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate (CID 102639208) is ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate is C=CC(C)(Cc1nc(C)cs1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate?
The InChIKey is RNEOMRCTSCXXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-5-12(4,11(14)15-6-2)7-10-13-9(3)8-16-10/h5,8H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate?
ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate has a molecular weight of 239.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate is sourced from PubChem (CID 102639208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).