ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate

C13H17NO4S — CID 85151862

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17NO4S/c1-5-17-12(16)9-8-19-10(14-9)6-7-11(15)18-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyNEVUNLQAVOWMTL-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 85151862) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate
PubChem CID85151862
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C=CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17NO4S/c1-5-17-12(16)9-8-19-10(14-9)6-7-11(15)18-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyNEVUNLQAVOWMTL-UHFFFAOYSA-N
XLogP2.67
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate (CID 85151862) is ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C=CC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NEVUNLQAVOWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-5-17-12(16)9-8-19-10(14-9)6-7-11(15)18-13(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 85151862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).