ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate

C8H8FNO2S — CID 170619065

IUPACethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1nccs1
InChIInChI=1S/C8H8FNO2S/c1-2-12-8(11)6(9)5-7-10-3-4-13-7/h3-5H,2H2,1H3/b6-5+
InChIKeyOTGVFTRDCZXRFQ-AATRIKPKSA-N
MW201.22 g/mol
LogP2.02
Rot. Bonds3

About ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate

ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 170619065) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID170619065
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Nameethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C\c1nccs1
InChIInChI=1S/C8H8FNO2S/c1-2-12-8(11)6(9)5-7-10-3-4-13-7/h3-5H,2H2,1H3/b6-5+
InChIKeyOTGVFTRDCZXRFQ-AATRIKPKSA-N
XLogP2.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 170619065) is ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate is CCOC(=O)/C(F)=C\c1nccs1.
What is the InChIKey of ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is OTGVFTRDCZXRFQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8FNO2S/c1-2-12-8(11)6(9)5-7-10-3-4-13-7/h3-5H,2H2,1H3/b6-5+.
What are the key properties of ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate?
ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 170619065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).