3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H11ClFN3OS — CID 4054409

IUPAC3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C=Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C13H11ClFN3OS/c1-2-12-17-18-13(20-12)16-11(19)7-6-8-9(14)4-3-5-10(8)15/h3-7H,2H2,1H3,(H,16,18,19)
InChIKeyRUNWKWSCGDXBCZ-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.54
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 4054409) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID4054409
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C=Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C13H11ClFN3OS/c1-2-12-17-18-13(20-12)16-11(19)7-6-8-9(14)4-3-5-10(8)15/h3-7H,2H2,1H3,(H,16,18,19)
InChIKeyRUNWKWSCGDXBCZ-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide 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

(E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 16562839
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 897930
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 4054409) is 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)C=Cc2c(F)cccc2Cl)s1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is RUNWKWSCGDXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c1-2-12-17-18-13(20-12)16-11(19)7-6-8-9(14)4-3-5-10(8)15/h3-7H,2H2,1H3,(H,16,18,19).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 311.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4054409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).