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

C7H7NOS — CID 22446243

IUPAC(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal
SMILESCc1csc(/C=C/C=O)n1
InChIInChI=1S/C7H7NOS/c1-6-5-10-7(8-6)3-2-4-9/h2-5H,1H3/b3-2+
InChIKeyPGGKNMNCWJHJCY-NSCUHMNNSA-N
MW153.21 g/mol
LogP1.66
Rot. Bonds2

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

(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal (PubChem CID 22446243) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal
PubChem CID22446243
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal
SMILESCc1csc(/C=C/C=O)n1
InChIInChI=1S/C7H7NOS/c1-6-5-10-7(8-6)3-2-4-9/h2-5H,1H3/b3-2+
InChIKeyPGGKNMNCWJHJCY-NSCUHMNNSA-N
XLogP1.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.66
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-(4-methyl-1,3-thiazol-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal (CID 22446243) is (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal is Cc1csc(/C=C/C=O)n1.
What is the InChIKey of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal?
The InChIKey is PGGKNMNCWJHJCY-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NOS/c1-6-5-10-7(8-6)3-2-4-9/h2-5H,1H3/b3-2+.
What are the key properties of (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal?
(E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal has a molecular weight of 153.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-1,3-thiazol-2-yl)prop-2-enal is sourced from PubChem (CID 22446243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).