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

C21H14BrFN4S — CID 6902613

IUPAC(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3ccccc3Br)n2/N=C/c2ccccn2)cc1
InChIInChI=1S/C21H14BrFN4S/c22-19-7-2-1-6-18(19)20-14-28-21(26-16-10-8-15(23)9-11-16)27(20)25-13-17-5-3-4-12-24-17/h1-14H/b25-13+,26-21-
InChIKeyXDKNDLWHEQIULY-IFYRWHFUSA-N
MW453.34 g/mol
LogP5.63
Rot. Bonds4

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

(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6902613) has the molecular formula C21H14BrFN4S and a molecular weight of 453.34 g/mol. Its IUPAC name is (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6902613
Molecular FormulaC21H14BrFN4S
Molecular Weight453.34 g/mol
Exact Mass452.01
IUPAC Name(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3ccccc3Br)n2/N=C/c2ccccn2)cc1
InChIInChI=1S/C21H14BrFN4S/c22-19-7-2-1-6-18(19)20-14-28-21(26-16-10-8-15(23)9-11-16)27(20)25-13-17-5-3-4-12-24-17/h1-14H/b25-13+,26-21-
InChIKeyXDKNDLWHEQIULY-IFYRWHFUSA-N
XLogP5.63
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.63
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)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6902613) is (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccccc3Br)n2/N=C/c2ccccn2)cc1.
What is the InChIKey of (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is XDKNDLWHEQIULY-IFYRWHFUSA-N. The full InChI is InChI=1S/C21H14BrFN4S/c22-19-7-2-1-6-18(19)20-14-28-21(26-16-10-8-15(23)9-11-16)27(20)25-13-17-5-3-4-12-24-17/h1-14H/b25-13+,26-21-.
What are the key properties of (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 453.34 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromophenyl)-N-(4-fluorophenyl)-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6902613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).