(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C14H12FN3OS2 — CID 8697383

IUPAC(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CCSc1nnc(NC(=O)/C=C/c2ccccc2F)s1
InChIInChI=1S/C14H12FN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-7-10-5-3-4-6-11(10)15/h2-8H,1,9H2,(H,16,17,19)/b8-7+
InChIKeyYGBOZSMGFQQCII-BQYQJAHWSA-N
MW321.40 g/mol
LogP3.61
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 8697383) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID8697383
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CCSc1nnc(NC(=O)/C=C/c2ccccc2F)s1
InChIInChI=1S/C14H12FN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-7-10-5-3-4-6-11(10)15/h2-8H,1,9H2,(H,16,17,19)/b8-7+
InChIKeyYGBOZSMGFQQCII-BQYQJAHWSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 8697383) is (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is C=CCSc1nnc(NC(=O)/C=C/c2ccccc2F)s1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is YGBOZSMGFQQCII-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-7-10-5-3-4-6-11(10)15/h2-8H,1,9H2,(H,16,17,19)/b8-7+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 321.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8697383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).