(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal

C8H9NOS — CID 131233241

IUPAC(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCCc1nc(/C=C/C=O)cs1
InChIInChI=1S/C8H9NOS/c1-2-8-9-7(6-11-8)4-3-5-10/h3-6H,2H2,1H3/b4-3+
InChIKeyCGSKEGGSVFSSDS-ONEGZZNKSA-N
MW167.23 g/mol
LogP1.92
Rot. Bonds3

About (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal

(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal (PubChem CID 131233241) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal
PubChem CID131233241
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCCc1nc(/C=C/C=O)cs1
InChIInChI=1S/C8H9NOS/c1-2-8-9-7(6-11-8)4-3-5-10/h3-6H,2H2,1H3/b4-3+
InChIKeyCGSKEGGSVFSSDS-ONEGZZNKSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal (CID 131233241) is (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal is CCc1nc(/C=C/C=O)cs1.
What is the InChIKey of (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal?
The InChIKey is CGSKEGGSVFSSDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-8-9-7(6-11-8)4-3-5-10/h3-6H,2H2,1H3/b4-3+.
What are the key properties of (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal?
(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal has a molecular weight of 167.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal is sourced from PubChem (CID 131233241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).