ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate

C13H9Cl2FN4O3S — CID 54554024

IUPACethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
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/h3-5,7H,2H2,1H3
InChIKeyZLXIWMRLENLDBB-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.14
Rot. Bonds6

About ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate (PubChem CID 54554024) 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-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
PubChem CID54554024
Molecular FormulaC13H9Cl2FN4O3S
Molecular Weight391.21 g/mol
Exact Mass389.98
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
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/h3-5,7H,2H2,1H3
InChIKeyZLXIWMRLENLDBB-UHFFFAOYSA-N
XLogP3.14
TPSA94.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
CID 149163245
ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54275801
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
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
CID 95571150
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate
CID 173133458
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 23328243
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
ethyl 6-chloro-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134662482

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate (CID 54554024) is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate 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-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate?
The InChIKey is ZLXIWMRLENLDBB-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/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate?
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate has a molecular weight of 391.21 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 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-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate is sourced from PubChem (CID 54554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).