ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate

C13H19NO3S — CID 62797770

IUPACethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1csc(C)n1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-5-17-13(16)12(8(2)3)11(15)6-10-7-18-9(4)14-10/h7-8,12H,5-6H2,1-4H3
InChIKeyZKODENMJVCWPIU-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.40
Rot. Bonds6

About ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate

ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate (PubChem CID 62797770) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate
PubChem CID62797770
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1csc(C)n1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-5-17-13(16)12(8(2)3)11(15)6-10-7-18-9(4)14-10/h7-8,12H,5-6H2,1-4H3
InChIKeyZKODENMJVCWPIU-UHFFFAOYSA-N
XLogP2.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate (CID 62797770) is ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate is CCOC(=O)C(C(=O)Cc1csc(C)n1)C(C)C.
What is the InChIKey of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is ZKODENMJVCWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-17-13(16)12(8(2)3)11(15)6-10-7-18-9(4)14-10/h7-8,12H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate?
ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 269.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 62797770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).