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

C8H9NO2S — CID 63751080

IUPAC(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one
SMILESCc1nc(C(=O)/C=C/O)c(C)s1
InChIInChI=1S/C8H9NO2S/c1-5-8(7(11)3-4-10)9-6(2)12-5/h3-4,10H,1-2H3/b4-3+
InChIKeyCHDSKGWQMYDMTK-ONEGZZNKSA-N
MW183.23 g/mol
LogP2.01
Rot. Bonds2

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

(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one (PubChem CID 63751080) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one
PubChem CID63751080
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one
SMILESCc1nc(C(=O)/C=C/O)c(C)s1
InChIInChI=1S/C8H9NO2S/c1-5-8(7(11)3-4-10)9-6(2)12-5/h3-4,10H,1-2H3/b4-3+
InChIKeyCHDSKGWQMYDMTK-ONEGZZNKSA-N
XLogP2.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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-hydroxyprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one (CID 63751080) is (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one is Cc1nc(C(=O)/C=C/O)c(C)s1.
What is the InChIKey of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one?
The InChIKey is CHDSKGWQMYDMTK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5-8(7(11)3-4-10)9-6(2)12-5/h3-4,10H,1-2H3/b4-3+.
What are the key properties of (E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one?
(E)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-hydroxyprop-2-en-1-one has a molecular weight of 183.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 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-hydroxyprop-2-en-1-one is sourced from PubChem (CID 63751080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).