3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C20H17F2N3O2S — CID 23822632

IUPAC3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3F)n2C2CCCC2)cc1
InChIInChI=1S/C20H17F2N3O2S/c21-14-7-10-18(17(22)11-14)23-20-24(15-3-1-2-4-15)19(12-28-20)13-5-8-16(9-6-13)25(26)27/h5-12,15H,1-4H2/b23-20-
InChIKeyZOQYOTHFTAGBAO-ATJXCDBQSA-N
MW401.44 g/mol
LogP5.75
Rot. Bonds4

About 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23822632) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23822632
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3F)n2C2CCCC2)cc1
InChIInChI=1S/C20H17F2N3O2S/c21-14-7-10-18(17(22)11-14)23-20-24(15-3-1-2-4-15)19(12-28-20)13-5-8-16(9-6-13)25(26)27/h5-12,15H,1-4H2/b23-20-
InChIKeyZOQYOTHFTAGBAO-ATJXCDBQSA-N
XLogP5.75
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23822632) is 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3F)n2C2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is ZOQYOTHFTAGBAO-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-14-7-10-18(17(22)11-14)23-20-24(15-3-1-2-4-15)19(12-28-20)13-5-8-16(9-6-13)25(26)27/h5-12,15H,1-4H2/b23-20-.
What are the key properties of 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 401.44 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23822632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).