3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one

C11H15NOS — CID 103447594

IUPAC3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1nc(C)cs1
InChIInChI=1S/C11H15NOS/c1-4-9(5-2)10(13)6-11-12-8(3)7-14-11/h4,7H,5-6H2,1-3H3
InChIKeyVTQOQKDOAHMIBX-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.92
Rot. Bonds4

About 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one

3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one (PubChem CID 103447594) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one
PubChem CID103447594
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1nc(C)cs1
InChIInChI=1S/C11H15NOS/c1-4-9(5-2)10(13)6-11-12-8(3)7-14-11/h4,7H,5-6H2,1-3H3
InChIKeyVTQOQKDOAHMIBX-UHFFFAOYSA-N
XLogP2.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one?
The IUPAC name of 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one (CID 103447594) is 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one.
What is the SMILES notation for 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one?
The canonical SMILES for 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one is CC=C(CC)C(=O)Cc1nc(C)cs1.
What is the InChIKey of 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one?
The InChIKey is VTQOQKDOAHMIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-4-9(5-2)10(13)6-11-12-8(3)7-14-11/h4,7H,5-6H2,1-3H3.
What are the key properties of 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one?
3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one has a molecular weight of 209.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)pent-3-en-2-one is sourced from PubChem (CID 103447594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).