3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine

C21H19F3N2OS — CID 4618198

IUPAC3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESFc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2C2CCCC2)cc1
InChIInChI=1S/C21H19F3N2OS/c22-15-7-5-14(6-8-15)19-13-28-21(26(19)17-3-1-2-4-17)25-16-9-11-18(12-10-16)27-20(23)24/h5-13,17,20H,1-4H2/b25-21-
InChIKeyQIQFFWLQFJTYDN-DAFNUICNSA-N
MW404.46 g/mol
LogP6.30
Rot. Bonds5

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

3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 4618198) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID4618198
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESFc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2C2CCCC2)cc1
InChIInChI=1S/C21H19F3N2OS/c22-15-7-5-14(6-8-15)19-13-28-21(26(19)17-3-1-2-4-17)25-16-9-11-18(12-10-16)27-20(23)24/h5-13,17,20H,1-4H2/b25-21-
InChIKeyQIQFFWLQFJTYDN-DAFNUICNSA-N
XLogP6.30
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.30
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-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 4618198) is 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine is Fc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2C2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is QIQFFWLQFJTYDN-DAFNUICNSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c22-15-7-5-14(6-8-15)19-13-28-21(26(19)17-3-1-2-4-17)25-16-9-11-18(12-10-16)27-20(23)24/h5-13,17,20H,1-4H2/b25-21-.
What are the key properties of 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 404.46 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4618198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).