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

C22H17BrFN3S — CID 23791439

IUPAC4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESFc1ccc(CCn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C22H17BrFN3S/c23-18-4-1-3-17(13-18)21-15-28-22(26-20-5-2-11-25-14-20)27(21)12-10-16-6-8-19(24)9-7-16/h1-9,11,13-15H,10,12H2/b26-22-
InChIKeyZGTIOAXHIMMTCR-ROMGYVFFSA-N
MW454.37 g/mol
LogP5.99
Rot. Bonds5

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

4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23791439) has the molecular formula C22H17BrFN3S and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23791439
Molecular FormulaC22H17BrFN3S
Molecular Weight454.37 g/mol
Exact Mass453.03
IUPAC Name4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESFc1ccc(CCn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)cc1
InChIInChI=1S/C22H17BrFN3S/c23-18-4-1-3-17(13-18)21-15-28-22(26-20-5-2-11-25-14-20)27(21)12-10-16-6-8-19(24)9-7-16/h1-9,11,13-15H,10,12H2/b26-22-
InChIKeyZGTIOAXHIMMTCR-ROMGYVFFSA-N
XLogP5.99
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23791439) is 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is Fc1ccc(CCn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)cc1.
What is the InChIKey of 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is ZGTIOAXHIMMTCR-ROMGYVFFSA-N. The full InChI is InChI=1S/C22H17BrFN3S/c23-18-4-1-3-17(13-18)21-15-28-22(26-20-5-2-11-25-14-20)27(21)12-10-16-6-8-19(24)9-7-16/h1-9,11,13-15H,10,12H2/b26-22-.
What are the key properties of 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 454.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-[2-(4-fluorophenyl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23791439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).