4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

C18H16FN3OS — CID 71455560

IUPAC4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H16FN3OS/c1-13(11-23-16-5-3-2-4-6-16)21-22-18-20-17(12-24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,22)/b21-13+
InChIKeyLHTJHKXGNHROFY-FYJGNVAPSA-N
MW341.41 g/mol
LogP4.82
Rot. Bonds6

About 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine

4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71455560) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71455560
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESC/C(COc1ccccc1)=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H16FN3OS/c1-13(11-23-16-5-3-2-4-6-16)21-22-18-20-17(12-24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,22)/b21-13+
InChIKeyLHTJHKXGNHROFY-FYJGNVAPSA-N
XLogP4.82
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71455560) is 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is LHTJHKXGNHROFY-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-13(11-23-16-5-3-2-4-6-16)21-22-18-20-17(12-24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,22)/b21-13+.
What are the key properties of 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 341.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(E)-1-phenoxypropan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71455560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).