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

C24H19ClF2N2OS — CID 2128057

IUPACN-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESFC(F)Oc1ccc(-c2cs/c(=N\c3ccccc3Cl)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H19ClF2N2OS/c25-20-8-4-5-9-21(20)28-24-29(15-14-17-6-2-1-3-7-17)22(16-31-24)18-10-12-19(13-11-18)30-23(26)27/h1-13,16,23H,14-15H2/b28-24-
InChIKeySSKNGVNRERYEAU-COOPMVRXSA-N
MW456.95 g/mol
LogP6.95
Rot. Bonds7

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

N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 2128057) has the molecular formula C24H19ClF2N2OS and a molecular weight of 456.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine
PubChem CID2128057
Molecular FormulaC24H19ClF2N2OS
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESFC(F)Oc1ccc(-c2cs/c(=N\c3ccccc3Cl)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H19ClF2N2OS/c25-20-8-4-5-9-21(20)28-24-29(15-14-17-6-2-1-3-7-17)22(16-31-24)18-10-12-19(13-11-18)30-23(26)27/h1-13,16,23H,14-15H2/b28-24-
InChIKeySSKNGVNRERYEAU-COOPMVRXSA-N
XLogP6.95
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 56.95
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-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine (CID 2128057) is N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine is FC(F)Oc1ccc(-c2cs/c(=N\c3ccccc3Cl)n2CCc2ccccc2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is SSKNGVNRERYEAU-COOPMVRXSA-N. The full InChI is InChI=1S/C24H19ClF2N2OS/c25-20-8-4-5-9-21(20)28-24-29(15-14-17-6-2-1-3-7-17)22(16-31-24)18-10-12-19(13-11-18)30-23(26)27/h1-13,16,23H,14-15H2/b28-24-.
What are the key properties of N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine?
N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 456.95 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2128057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).