ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate

C10H11NO3S — CID 169459614

IUPACethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C=CC=O)nc1C
InChIInChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h4-6H,3H2,1-2H3
InChIKeyOZBKJDCYNCRRDH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate (PubChem CID 169459614) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
PubChem CID169459614
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Nameethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C=CC=O)nc1C
InChIInChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h4-6H,3H2,1-2H3
InChIKeyOZBKJDCYNCRRDH-UHFFFAOYSA-N
XLogP1.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 56825366
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 2893977
ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170803651
ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
CID 142196617
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169485495
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 2-amino-4-formyl-1,3-thiazole-5-carboxylate
CID 59864685

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate (CID 169459614) is ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C=CC=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate?
The InChIKey is OZBKJDCYNCRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169459614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).