3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

C21H23F2N3O2S — CID 3597484

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H23F2N3O2S/c1-27-9-8-24-21-26(25-12-17-11-14-2-3-16(17)10-14)19(13-29-21)15-4-6-18(7-5-15)28-20(22)23/h2-7,12-14,16-17,20H,8-11H2,1H3/b24-21-,25-12?
InChIKeyXKNNZFCPLDQDFY-LAQSFASPSA-N
MW419.50 g/mol
LogP4.41
Rot. Bonds8

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 3597484) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID3597484
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H23F2N3O2S/c1-27-9-8-24-21-26(25-12-17-11-14-2-3-16(17)10-14)19(13-29-21)15-4-6-18(7-5-15)28-20(22)23/h2-7,12-14,16-17,20H,8-11H2,1H3/b24-21-,25-12?
InChIKeyXKNNZFCPLDQDFY-LAQSFASPSA-N
XLogP4.41
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 3597484) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=CC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is XKNNZFCPLDQDFY-LAQSFASPSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-27-9-8-24-21-26(25-12-17-11-14-2-3-16(17)10-14)19(13-29-21)15-4-6-18(7-5-15)28-20(22)23/h2-7,12-14,16-17,20H,8-11H2,1H3/b24-21-,25-12?.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine has a molecular weight of 419.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3597484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).