(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid

C10H10FNO2S — CID 134400205

IUPAC(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
SMILESC=C(F)c1nc(C)sc1/C=C(\C)C(=O)O
InChIInChI=1S/C10H10FNO2S/c1-5(10(13)14)4-8-9(6(2)11)12-7(3)15-8/h4H,2H2,1,3H3,(H,13,14)/b5-4+
InChIKeyJKZCRPMUFMSXIR-SNAWJCMRSA-N
MW227.26 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid

(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 134400205) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID134400205
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
SMILESC=C(F)c1nc(C)sc1/C=C(\C)C(=O)O
InChIInChI=1S/C10H10FNO2S/c1-5(10(13)14)4-8-9(6(2)11)12-7(3)15-8/h4H,2H2,1,3H3,(H,13,14)/b5-4+
InChIKeyJKZCRPMUFMSXIR-SNAWJCMRSA-N
XLogP2.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.88
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-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid (CID 134400205) is (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid is C=C(F)c1nc(C)sc1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is JKZCRPMUFMSXIR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-5(10(13)14)4-8-9(6(2)11)12-7(3)15-8/h4H,2H2,1,3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 134400205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).