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

C6H5NOS — CID 87884917

IUPAC(E)-3-(1,3-thiazol-2-yl)prop-2-enal
SMILESO=C/C=C/c1nccs1
InChIInChI=1S/C6H5NOS/c8-4-1-2-6-7-3-5-9-6/h1-5H/b2-1+
InChIKeyHZDGKHNJPKBPHP-OWOJBTEDSA-N
MW139.18 g/mol
LogP1.36
Rot. Bonds2

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

(E)-3-(1,3-thiazol-2-yl)prop-2-enal (PubChem CID 87884917) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is (E)-3-(1,3-thiazol-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,3-thiazol-2-yl)prop-2-enal
PubChem CID87884917
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name(E)-3-(1,3-thiazol-2-yl)prop-2-enal
SMILESO=C/C=C/c1nccs1
InChIInChI=1S/C6H5NOS/c8-4-1-2-6-7-3-5-9-6/h1-5H/b2-1+
InChIKeyHZDGKHNJPKBPHP-OWOJBTEDSA-N
XLogP1.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.36
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-(1,3-thiazol-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(1,3-thiazol-2-yl)prop-2-enal (CID 87884917) is (E)-3-(1,3-thiazol-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1,3-thiazol-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1,3-thiazol-2-yl)prop-2-enal is O=C/C=C/c1nccs1.
What is the InChIKey of (E)-3-(1,3-thiazol-2-yl)prop-2-enal?
The InChIKey is HZDGKHNJPKBPHP-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H5NOS/c8-4-1-2-6-7-3-5-9-6/h1-5H/b2-1+.
What are the key properties of (E)-3-(1,3-thiazol-2-yl)prop-2-enal?
(E)-3-(1,3-thiazol-2-yl)prop-2-enal has a molecular weight of 139.18 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-thiazol-2-yl)prop-2-enal is sourced from PubChem (CID 87884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).