ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate

C8H9FN2O2S — CID 170939598

IUPACethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1nnc(C)s1
InChIInChI=1S/C8H9FN2O2S/c1-3-13-8(12)6(9)4-7-11-10-5(2)14-7/h4H,3H2,1-2H3/b6-4-
InChIKeyDGHXKYFGLMAMJF-XQRVVYSFSA-N
MW216.24 g/mol
LogP1.72
Rot. Bonds3

About ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate

ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate (PubChem CID 170939598) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate
PubChem CID170939598
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Nameethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1nnc(C)s1
InChIInChI=1S/C8H9FN2O2S/c1-3-13-8(12)6(9)4-7-11-10-5(2)14-7/h4H,3H2,1-2H3/b6-4-
InChIKeyDGHXKYFGLMAMJF-XQRVVYSFSA-N
XLogP1.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 69362897
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl (2Z)-2-methoxyimino-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetate
CID 12889177
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (Z)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoate
CID 170619052
ethyl (Z)-2-fluoro-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170619156
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (Z,4R)-2-fluoro-5-hydroxy-4-methylpent-2-enoate
CID 15709367
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate (CID 170939598) is ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate is CCOC(=O)/C(F)=C/c1nnc(C)s1.
What is the InChIKey of ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate?
The InChIKey is DGHXKYFGLMAMJF-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c1-3-13-8(12)6(9)4-7-11-10-5(2)14-7/h4H,3H2,1-2H3/b6-4-.
What are the key properties of ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate?
ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-3-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 170939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).