(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide

C13H11FN2OS — CID 127030673

IUPAC(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1nc(-c2ccc(F)cc2)cs1)C(N)=O
InChIInChI=1S/C13H11FN2OS/c1-8(13(15)17)6-12-16-11(7-18-12)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,17)/b8-6+
InChIKeyLXRQNPWOIRMCLY-SOFGYWHQSA-N
MW262.31 g/mol
LogP2.84
Rot. Bonds3

About (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide

(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide (PubChem CID 127030673) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide
PubChem CID127030673
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1nc(-c2ccc(F)cc2)cs1)C(N)=O
InChIInChI=1S/C13H11FN2OS/c1-8(13(15)17)6-12-16-11(7-18-12)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,17)/b8-6+
InChIKeyLXRQNPWOIRMCLY-SOFGYWHQSA-N
XLogP2.84
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
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)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide (CID 127030673) is (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide is C/C(=C\c1nc(-c2ccc(F)cc2)cs1)C(N)=O.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide?
The InChIKey is LXRQNPWOIRMCLY-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-8(13(15)17)6-12-16-11(7-18-12)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,17)/b8-6+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide?
(E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 127030673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).