(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one

C10H13NO2S — CID 63751411

IUPAC(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1nc(C)sc1C
InChIInChI=1S/C10H13NO2S/c1-4-13-6-5-9(12)10-7(2)14-8(3)11-10/h5-6H,4H2,1-3H3/b6-5+
InChIKeyOLBWXQUWSFMLAV-AATRIKPKSA-N
MW211.29 g/mol
LogP2.49
Rot. Bonds4

About (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one

(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one (PubChem CID 63751411) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one
PubChem CID63751411
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1nc(C)sc1C
InChIInChI=1S/C10H13NO2S/c1-4-13-6-5-9(12)10-7(2)14-8(3)11-10/h5-6H,4H2,1-3H3/b6-5+
InChIKeyOLBWXQUWSFMLAV-AATRIKPKSA-N
XLogP2.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one (CID 63751411) is (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)c1nc(C)sc1C.
What is the InChIKey of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one?
The InChIKey is OLBWXQUWSFMLAV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-4-13-6-5-9(12)10-7(2)14-8(3)11-10/h5-6H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one?
(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one has a molecular weight of 211.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 63751411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).