(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine

C24H20FN3S — CID 6163400

IUPAC(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESC/C(=N/N=c1/scc(-c2ccccc2)n1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3S/c1-18(20-12-14-22(25)15-13-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3/b26-18-,27-24+
InChIKeyRIGRDZSRENQBOI-LSLSLQJOSA-N
MW401.51 g/mol
LogP5.73
Rot. Bonds5

About (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine

(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine (PubChem CID 6163400) has the molecular formula C24H20FN3S and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine
PubChem CID6163400
Molecular FormulaC24H20FN3S
Molecular Weight401.51 g/mol
Exact Mass401.14
IUPAC Name(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESC/C(=N/N=c1/scc(-c2ccccc2)n1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3S/c1-18(20-12-14-22(25)15-13-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3/b26-18-,27-24+
InChIKeyRIGRDZSRENQBOI-LSLSLQJOSA-N
XLogP5.73
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4H-Thiazolo(2,3-c)-as-triazine, 3,4-diphenyl-6-methyl-
CID 3043860
4H-Thiazolo(2,3-c)-as-triazine, 3,4-diphenyl-6-methyl-, hydrochloride
CID 3043866
(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 90675473
4-(4-Methylphenyl)-2-(2-phenyl-1-azaethylidene)-3-benzyl-1,3-thiazoline
CID 2131707
(E)-3-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 6903482
(Z)-3-benzyl-2-((E)-(1-(4-fluorophenyl)ethylidene)hydrazono)-4-phenyl-2,3-dihydrothiazole
CID 9679106
3,4,6-triphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazine
CID 5224474
2-(3-Methyl-1,2-diazabut-2-enylidene)-4-phenyl-3-benzyl-1,3-thiazoline
CID 5533457
N-[(4-fluorophenyl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 1498067
(8R,13E)-13-benzylidene-6-(4-fluorophenyl)-11-methyl-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 1853452
N-[(2Z)-4-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2(3H)-ylidene]aniline
CID 1903370
3-[(4-fluorophenyl)methylideneamino]-N-methyl-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 2383837

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine (CID 6163400) is (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine is C/C(=N/N=c1/scc(-c2ccccc2)n1Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is RIGRDZSRENQBOI-LSLSLQJOSA-N. The full InChI is InChI=1S/C24H20FN3S/c1-18(20-12-14-22(25)15-13-20)26-27-24-28(16-19-8-4-2-5-9-19)23(17-29-24)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3/b26-18-,27-24+.
What are the key properties of (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine?
(E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 401.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzyl-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6163400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).