5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine

C16H15FN2OS — CID 177198706

IUPAC5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESC=C/C=C(\C=C/C)Nc1ncc(Oc2cccc(F)c2)s1
InChIInChI=1S/C16H15FN2OS/c1-3-6-13(7-4-2)19-16-18-11-15(21-16)20-14-9-5-8-12(17)10-14/h3-11H,1H2,2H3,(H,18,19)/b7-4-,13-6+
InChIKeyIQWUZVRTGGFRDQ-CTIXMVKPSA-N
MW302.37 g/mol
LogP5.13
Rot. Bonds6

About 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine

5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine (PubChem CID 177198706) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine
PubChem CID177198706
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine
SMILESC=C/C=C(\C=C/C)Nc1ncc(Oc2cccc(F)c2)s1
InChIInChI=1S/C16H15FN2OS/c1-3-6-13(7-4-2)19-16-18-11-15(21-16)20-14-9-5-8-12(17)10-14/h3-11H,1H2,2H3,(H,18,19)/b7-4-,13-6+
InChIKeyIQWUZVRTGGFRDQ-CTIXMVKPSA-N
XLogP5.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine (CID 177198706) is 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine is C=C/C=C(\C=C/C)Nc1ncc(Oc2cccc(F)c2)s1.
What is the InChIKey of 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine?
The InChIKey is IQWUZVRTGGFRDQ-CTIXMVKPSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-3-6-13(7-4-2)19-16-18-11-15(21-16)20-14-9-5-8-12(17)10-14/h3-11H,1H2,2H3,(H,18,19)/b7-4-,13-6+.
What are the key properties of 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine?
5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine has a molecular weight of 302.37 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 177198706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).