(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

C11H12F2N2O4S — CID 103211922

IUPAC(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)F)s1
InChIInChI=1S/C11H12F2N2O4S/c12-8(13)6-19-4-3-9(16)15-11-14-5-7(20-11)1-2-10(17)18/h1-2,5,8H,3-4,6H2,(H,17,18)(H,14,15,16)/b2-1+
InChIKeyQSKAARZVQAUIRZ-OWOJBTEDSA-N
MW306.29 g/mol
LogP1.85
Rot. Bonds8

About (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 103211922) has the molecular formula C11H12F2N2O4S and a molecular weight of 306.29 g/mol. Its IUPAC name is (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID103211922
Molecular FormulaC11H12F2N2O4S
Molecular Weight306.29 g/mol
Exact Mass306.05
IUPAC Name(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)F)s1
InChIInChI=1S/C11H12F2N2O4S/c12-8(13)6-19-4-3-9(16)15-11-14-5-7(20-11)1-2-10(17)18/h1-2,5,8H,3-4,6H2,(H,17,18)(H,14,15,16)/b2-1+
InChIKeyQSKAARZVQAUIRZ-OWOJBTEDSA-N
XLogP1.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 103211922) is (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)F)s1.
What is the InChIKey of (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is QSKAARZVQAUIRZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12F2N2O4S/c12-8(13)6-19-4-3-9(16)15-11-14-5-7(20-11)1-2-10(17)18/h1-2,5,8H,3-4,6H2,(H,17,18)(H,14,15,16)/b2-1+.
What are the key properties of (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 306.29 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103211922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).