3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C22H21FN2O2S — CID 2486996

IUPAC3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2C2CCCC2)cc1
InChIInChI=1S/C22H21FN2O2S/c23-16-6-8-17(9-7-16)24-22-25(18-3-1-2-4-18)19(14-28-22)15-5-10-20-21(13-15)27-12-11-26-20/h5-10,13-14,18H,1-4,11-12H2/b24-22-
InChIKeyIUMBUTWIBVBKCA-GYHWCHFESA-N
MW396.49 g/mol
LogP5.47
Rot. Bonds3

About 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 2486996) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID2486996
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESFc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2C2CCCC2)cc1
InChIInChI=1S/C22H21FN2O2S/c23-16-6-8-17(9-7-16)24-22-25(18-3-1-2-4-18)19(14-28-22)15-5-10-20-21(13-15)27-12-11-26-20/h5-10,13-14,18H,1-4,11-12H2/b24-22-
InChIKeyIUMBUTWIBVBKCA-GYHWCHFESA-N
XLogP5.47
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 2486996) is 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccc4c(c3)OCCO4)n2C2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is IUMBUTWIBVBKCA-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-16-6-8-17(9-7-16)24-22-25(18-3-1-2-4-18)19(14-28-22)15-5-10-20-21(13-15)27-12-11-26-20/h5-10,13-14,18H,1-4,11-12H2/b24-22-.
What are the key properties of 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 396.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2486996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).