(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C11H8FN3OS — CID 840314

IUPAC(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nncs1
InChIInChI=1S/C11H8FN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16)/b6-3+
InChIKeyUEFJTXFOTOPOJN-ZZXKWVIFSA-N
MW249.27 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 840314) has the molecular formula C11H8FN3OS and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID840314
Molecular FormulaC11H8FN3OS
Molecular Weight249.27 g/mol
Exact Mass249.04
IUPAC Name(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nncs1
InChIInChI=1S/C11H8FN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16)/b6-3+
InChIKeyUEFJTXFOTOPOJN-ZZXKWVIFSA-N
XLogP2.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2374884
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3771982
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 844289
3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 871225
4-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 1086939
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2267523
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5085051
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7191134
N-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3505473
2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 838740
N-{5-[(3-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 2191928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 840314) is (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nncs1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is UEFJTXFOTOPOJN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H8FN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16)/b6-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 249.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 840314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).