(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one

C8H9NOS — CID 58326645

IUPAC(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1nccs1
InChIInChI=1S/C8H9NOS/c1-2-7(10)3-4-8-9-5-6-11-8/h3-6H,2H2,1H3/b4-3+
InChIKeyRCEAQTFFYLRFPC-ONEGZZNKSA-N
MW167.23 g/mol
LogP2.14
Rot. Bonds3

About (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one

(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one (PubChem CID 58326645) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one
PubChem CID58326645
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1nccs1
InChIInChI=1S/C8H9NOS/c1-2-7(10)3-4-8-9-5-6-11-8/h3-6H,2H2,1H3/b4-3+
InChIKeyRCEAQTFFYLRFPC-ONEGZZNKSA-N
XLogP2.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.14
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 (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one (CID 58326645) is (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one is CCC(=O)/C=C/c1nccs1.
What is the InChIKey of (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one?
The InChIKey is RCEAQTFFYLRFPC-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-7(10)3-4-8-9-5-6-11-8/h3-6H,2H2,1H3/b4-3+.
What are the key properties of (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one?
(E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one has a molecular weight of 167.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-thiazol-2-yl)pent-1-en-3-one is sourced from PubChem (CID 58326645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).