N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine

C22H15FN4O2S — CID 4647446

IUPACN-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2csc(=NN=Cc3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H15FN4O2S/c23-18-11-9-16(10-12-18)14-24-25-22-26(19-6-2-1-3-7-19)21(15-30-22)17-5-4-8-20(13-17)27(28)29/h1-15H
InChIKeyWBVBLQGLAFWIFD-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.19
Rot. Bonds5

About N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine

N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine (PubChem CID 4647446) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine
PubChem CID4647446
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2csc(=NN=Cc3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H15FN4O2S/c23-18-11-9-16(10-12-18)14-24-25-22-26(19-6-2-1-3-7-19)21(15-30-22)17-5-4-8-20(13-17)27(28)29/h1-15H
InChIKeyWBVBLQGLAFWIFD-UHFFFAOYSA-N
XLogP5.19
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine (CID 4647446) is N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2csc(=NN=Cc3ccc(F)cc3)n2-c2ccccc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine?
The InChIKey is WBVBLQGLAFWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c23-18-11-9-16(10-12-18)14-24-25-22-26(19-6-2-1-3-7-19)21(15-30-22)17-5-4-8-20(13-17)27(28)29/h1-15H.
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine?
N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine has a molecular weight of 418.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-4-(3-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4647446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).