(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine

C22H17FN4S — CID 6902589

IUPAC(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESFc1ccc(-c2cs/c(=N\Cc3ccccc3)n2/N=C/c2cccnc2)cc1
InChIInChI=1S/C22H17FN4S/c23-20-10-8-19(9-11-20)21-16-28-22(25-14-17-5-2-1-3-6-17)27(21)26-15-18-7-4-12-24-13-18/h1-13,15-16H,14H2/b25-22-,26-15+
InChIKeyKWEJZKOJFBIELL-XEDGUOHGSA-N
MW388.47 g/mol
LogP4.73
Rot. Bonds5

About (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6902589) has the molecular formula C22H17FN4S and a molecular weight of 388.47 g/mol. Its IUPAC name is (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6902589
Molecular FormulaC22H17FN4S
Molecular Weight388.47 g/mol
Exact Mass388.12
IUPAC Name(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESFc1ccc(-c2cs/c(=N\Cc3ccccc3)n2/N=C/c2cccnc2)cc1
InChIInChI=1S/C22H17FN4S/c23-20-10-8-19(9-11-20)21-16-28-22(25-14-17-5-2-1-3-6-17)27(21)26-15-18-7-4-12-24-13-18/h1-13,15-16H,14H2/b25-22-,26-15+
InChIKeyKWEJZKOJFBIELL-XEDGUOHGSA-N
XLogP4.73
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6902589) is (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine is Fc1ccc(-c2cs/c(=N\Cc3ccccc3)n2/N=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is KWEJZKOJFBIELL-XEDGUOHGSA-N. The full InChI is InChI=1S/C22H17FN4S/c23-20-10-8-19(9-11-20)21-16-28-22(25-14-17-5-2-1-3-6-17)27(21)26-15-18-7-4-12-24-13-18/h1-13,15-16H,14H2/b25-22-,26-15+.
What are the key properties of (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 388.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-4-(4-fluorophenyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6902589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).