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

C7H6FNOS — CID 22339183

IUPAC(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCc1nc(/C=C(/F)C=O)cs1
InChIInChI=1S/C7H6FNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3/b6-2+
InChIKeyNQDWIJCXVYPNJA-QHHAFSJGSA-N
MW171.20 g/mol
LogP1.96
Rot. Bonds2

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

(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (PubChem CID 22339183) has the molecular formula C7H6FNOS and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
PubChem CID22339183
Molecular FormulaC7H6FNOS
Molecular Weight171.20 g/mol
Exact Mass171.02
IUPAC Name(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCc1nc(/C=C(/F)C=O)cs1
InChIInChI=1S/C7H6FNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3/b6-2+
InChIKeyNQDWIJCXVYPNJA-QHHAFSJGSA-N
XLogP1.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.96
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)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The IUPAC name of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (CID 22339183) is (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is Cc1nc(/C=C(/F)C=O)cs1.
What is the InChIKey of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The InChIKey is NQDWIJCXVYPNJA-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H6FNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3/b6-2+.
What are the key properties of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal has a molecular weight of 171.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is sourced from PubChem (CID 22339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).