3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine

C21H21F2N3S — CID 20815396

IUPAC3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine
SMILESC=C(C)NCCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3S/c1-15(2)24-12-3-13-26-20(16-4-6-17(22)7-5-16)14-27-21(26)25-19-10-8-18(23)9-11-19/h4-11,14,24H,1,3,12-13H2,2H3/b25-21-
InChIKeyZVKJNPSBQIQHBA-DAFNUICNSA-N
MW385.48 g/mol
LogP5.24
Rot. Bonds7

About 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine

3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine (PubChem CID 20815396) has the molecular formula C21H21F2N3S and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine
PubChem CID20815396
Molecular FormulaC21H21F2N3S
Molecular Weight385.48 g/mol
Exact Mass385.14
IUPAC Name3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine
SMILESC=C(C)NCCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3S/c1-15(2)24-12-3-13-26-20(16-4-6-17(22)7-5-16)14-27-21(26)25-19-10-8-18(23)9-11-19/h4-11,14,24H,1,3,12-13H2,2H3/b25-21-
InChIKeyZVKJNPSBQIQHBA-DAFNUICNSA-N
XLogP5.24
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
3-[(2Z)-4-(4-fluorophenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 3603076
N-(2-(3-Benzylthiazolidylidene))aniline
CID 115915
N-(4-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731508
N-(4-ethylphenyl)-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 4832919
(13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333206
(13E)-13-benzylidene-6-(4-fluorophenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333301
4-Thiazoline, 4-(4-fluorophenyl)-3-methyl-2-(phenylimino)-
CID 625006
methyl N'-(3-fluorophenyl)-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate
CID 13946611
methyl N'-(4-fluorophenyl)-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate
CID 13946612
3-(Methylethyl)-4-phenyl-2-(phenylazamethylene)-1,3-thiazoline
CID 716478
2-(4-(4-fluorophenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl)ethanol
CID 695947

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine (CID 20815396) is 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine is C=C(C)NCCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine?
The InChIKey is ZVKJNPSBQIQHBA-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21F2N3S/c1-15(2)24-12-3-13-26-20(16-4-6-17(22)7-5-16)14-27-21(26)25-19-10-8-18(23)9-11-19/h4-11,14,24H,1,3,12-13H2,2H3/b25-21-.
What are the key properties of 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine?
3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine has a molecular weight of 385.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]-N-prop-1-en-2-ylpropan-1-amine is sourced from PubChem (CID 20815396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).