4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

C19H14BrFN6S — CID 66572758

IUPAC4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C19H14BrFN6S/c20-15-5-1-14(2-6-15)18-10-28-19(24-18)26-25-17(9-27-12-22-11-23-27)13-3-7-16(21)8-4-13/h1-8,10-12H,9H2,(H,24,26)/b25-17-
InChIKeyOMENQPMOVYLTMM-UQQQWYQISA-N
MW457.33 g/mol
LogP4.82
Rot. Bonds6

About 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 66572758) has the molecular formula C19H14BrFN6S and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
PubChem CID66572758
Molecular FormulaC19H14BrFN6S
Molecular Weight457.33 g/mol
Exact Mass456.02
IUPAC Name4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C19H14BrFN6S/c20-15-5-1-14(2-6-15)18-10-28-19(24-18)26-25-17(9-27-12-22-11-23-27)13-3-7-16(21)8-4-13/h1-8,10-12H,9H2,(H,24,26)/b25-17-
InChIKeyOMENQPMOVYLTMM-UQQQWYQISA-N
XLogP4.82
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 66572758) is 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is OMENQPMOVYLTMM-UQQQWYQISA-N. The full InChI is InChI=1S/C19H14BrFN6S/c20-15-5-1-14(2-6-15)18-10-28-19(24-18)26-25-17(9-27-12-22-11-23-27)13-3-7-16(21)8-4-13/h1-8,10-12H,9H2,(H,24,26)/b25-17-.
What are the key properties of 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 457.33 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 66572758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).