N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine

C21H15ClFN3S — CID 23097483

IUPACN-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine
SMILESCc1cccnc1-n1c(-c2ccccc2)cs/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15ClFN3S/c1-14-6-5-11-24-20(14)26-19(15-7-3-2-4-8-15)13-27-21(26)25-16-9-10-18(23)17(22)12-16/h2-13H,1H3/b25-21-
InChIKeyUQOVQHKNBBFBAX-DAFNUICNSA-N
MW395.89 g/mol
LogP5.93
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine

N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine (PubChem CID 23097483) has the molecular formula C21H15ClFN3S and a molecular weight of 395.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine
PubChem CID23097483
Molecular FormulaC21H15ClFN3S
Molecular Weight395.89 g/mol
Exact Mass395.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine
SMILESCc1cccnc1-n1c(-c2ccccc2)cs/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15ClFN3S/c1-14-6-5-11-24-20(14)26-19(15-7-3-2-4-8-15)13-27-21(26)25-16-9-10-18(23)17(22)12-16/h2-13H,1H3/b25-21-
InChIKeyUQOVQHKNBBFBAX-DAFNUICNSA-N
XLogP5.93
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.93
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 N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine (CID 23097483) is N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine is Cc1cccnc1-n1c(-c2ccccc2)cs/c1=N\c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is UQOVQHKNBBFBAX-DAFNUICNSA-N. The full InChI is InChI=1S/C21H15ClFN3S/c1-14-6-5-11-24-20(14)26-19(15-7-3-2-4-8-15)13-27-21(26)25-16-9-10-18(23)17(22)12-16/h2-13H,1H3/b25-21-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine?
N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 395.89 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-pyridinyl)-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).