3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine

C23H17ClF2N2OS — CID 45135421

IUPAC3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESFC(F)Oc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H17ClF2N2OS/c24-18-8-6-17(7-9-18)21-15-30-23(28(21)14-16-4-2-1-3-5-16)27-19-10-12-20(13-11-19)29-22(25)26/h1-13,15,22H,14H2/b27-23-
InChIKeyUUFAHSBUEKZGQM-VYIQYICTSA-N
MW442.92 g/mol
LogP6.75
Rot. Bonds6

About 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine

3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine (PubChem CID 45135421) has the molecular formula C23H17ClF2N2OS and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine
PubChem CID45135421
Molecular FormulaC23H17ClF2N2OS
Molecular Weight442.92 g/mol
Exact Mass442.07
IUPAC Name3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESFC(F)Oc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H17ClF2N2OS/c24-18-8-6-17(7-9-18)21-15-30-23(28(21)14-16-4-2-1-3-5-16)27-19-10-12-20(13-11-19)29-22(25)26/h1-13,15,22H,14H2/b27-23-
InChIKeyUUFAHSBUEKZGQM-VYIQYICTSA-N
XLogP6.75
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 56.75
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 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine (CID 45135421) is 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine is FC(F)Oc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The InChIKey is UUFAHSBUEKZGQM-VYIQYICTSA-N. The full InChI is InChI=1S/C23H17ClF2N2OS/c24-18-8-6-17(7-9-18)21-15-30-23(28(21)14-16-4-2-1-3-5-16)27-19-10-12-20(13-11-19)29-22(25)26/h1-13,15,22H,14H2/b27-23-.
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine?
3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine has a molecular weight of 442.92 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 45135421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).