5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine

C13H18FN3O2S — CID 163391122

IUPAC5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine
SMILESC=C(OCC)C(/C=C(/F)CCOc1nnc(N)s1)=C/C
InChIInChI=1S/C13H18FN3O2S/c1-4-10(9(3)18-5-2)8-11(14)6-7-19-13-17-16-12(15)20-13/h4,8H,3,5-7H2,1-2H3,(H2,15,16)/b10-4+,11-8+
InChIKeyUQZYXDBZQYURND-HZLOGALDSA-N
MW299.37 g/mol
LogP3.24
Rot. Bonds8

About 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine

5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine (PubChem CID 163391122) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine
PubChem CID163391122
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine
SMILESC=C(OCC)C(/C=C(/F)CCOc1nnc(N)s1)=C/C
InChIInChI=1S/C13H18FN3O2S/c1-4-10(9(3)18-5-2)8-11(14)6-7-19-13-17-16-12(15)20-13/h4,8H,3,5-7H2,1-2H3,(H2,15,16)/b10-4+,11-8+
InChIKeyUQZYXDBZQYURND-HZLOGALDSA-N
XLogP3.24
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine (CID 163391122) is 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine is C=C(OCC)C(/C=C(/F)CCOc1nnc(N)s1)=C/C.
What is the InChIKey of 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine?
The InChIKey is UQZYXDBZQYURND-HZLOGALDSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-4-10(9(3)18-5-2)8-11(14)6-7-19-13-17-16-12(15)20-13/h4,8H,3,5-7H2,1-2H3,(H2,15,16)/b10-4+,11-8+.
What are the key properties of 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine?
5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine has a molecular weight of 299.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-5-(1-ethoxyethenyl)-3-fluorohepta-3,5-dienoxy]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 163391122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).