(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C18H14FN3OS2 — CID 1292825

IUPAC(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C18H14FN3OS2/c19-15-9-5-4-8-14(15)12-24-18-22-21-17(25-18)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,21,23)/b11-10+
InChIKeyJGCJBOWOFSWPNJ-ZHACJKMWSA-N
MW371.46 g/mol
LogP4.62
Rot. Bonds6

About (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 1292825) has the molecular formula C18H14FN3OS2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID1292825
Molecular FormulaC18H14FN3OS2
Molecular Weight371.46 g/mol
Exact Mass371.06
IUPAC Name(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C18H14FN3OS2/c19-15-9-5-4-8-14(15)12-24-18-22-21-17(25-18)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,21,23)/b11-10+
InChIKeyJGCJBOWOFSWPNJ-ZHACJKMWSA-N
XLogP4.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 1292825) is (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is JGCJBOWOFSWPNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H14FN3OS2/c19-15-9-5-4-8-14(15)12-24-18-22-21-17(25-18)20-16(23)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,20,21,23)/b11-10+.
What are the key properties of (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 371.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1292825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).