ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate

C13H9Cl2FN4O3S — CID 149163245

IUPACethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(C=Nc1nncs1)=C(O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H9Cl2FN4O3S/c1-2-23-12(22)7(4-17-13-20-18-5-24-13)9(21)6-3-8(16)11(15)19-10(6)14/h3-5,21H,2H2,1H3
InChIKeyZKTRWAOIYOWEHL-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.61
Rot. Bonds5

About ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate (PubChem CID 149163245) has the molecular formula C13H9Cl2FN4O3S and a molecular weight of 391.21 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
PubChem CID149163245
Molecular FormulaC13H9Cl2FN4O3S
Molecular Weight391.21 g/mol
Exact Mass389.98
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(C=Nc1nncs1)=C(O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H9Cl2FN4O3S/c1-2-23-12(22)7(4-17-13-20-18-5-24-13)9(21)6-3-8(16)11(15)19-10(6)14/h3-5,21H,2H2,1H3
InChIKeyZKTRWAOIYOWEHL-UHFFFAOYSA-N
XLogP3.61
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)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 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
CID 54554024
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
CID 135404771
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate (CID 149163245) is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate is CCOC(=O)C(C=Nc1nncs1)=C(O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate?
The InChIKey is ZKTRWAOIYOWEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN4O3S/c1-2-23-12(22)7(4-17-13-20-18-5-24-13)9(21)6-3-8(16)11(15)19-10(6)14/h3-5,21H,2H2,1H3.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate?
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate has a molecular weight of 391.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate is sourced from PubChem (CID 149163245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).