ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate

C12H16N2O3S — CID 2745357

IUPACethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1C(=O)C=CN(C)C
InChIInChI=1S/C12H16N2O3S/c1-5-17-12(16)10-11(18-8(2)13-10)9(15)6-7-14(3)4/h6-7H,5H2,1-4H3
InChIKeyWTTQLGZCCWIESX-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.89
Rot. Bonds5

About ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate

ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 2745357) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID2745357
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1C(=O)C=CN(C)C
InChIInChI=1S/C12H16N2O3S/c1-5-17-12(16)10-11(18-8(2)13-10)9(15)6-7-14(3)4/h6-7H,5H2,1-4H3
InChIKeyWTTQLGZCCWIESX-UHFFFAOYSA-N
XLogP1.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
Methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 106696458
Methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 106696544
Methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696570
Methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696596
Methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
CID 106696642
Ethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376357
Ethyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 107376391
Ethyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
CID 107376460
Ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376534
Ethyl 5-acetyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-4-carboxylate
CID 107376551
Ethyl 5-acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 107376620

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate (CID 2745357) is ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1C(=O)C=CN(C)C.
What is the InChIKey of ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is WTTQLGZCCWIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-5-17-12(16)10-11(18-8(2)13-10)9(15)6-7-14(3)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2745357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).