N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine

C22H17F2N3O3S — CID 2366587

IUPACN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccco2)c1
InChIInChI=1S/C22H17F2N3O3S/c1-28-15-6-8-21(29-2)17(11-15)20-13-31-22(26-19-7-5-14(23)10-18(19)24)27(20)25-12-16-4-3-9-30-16/h3-13H,1-2H3/b25-12?,26-22-
InChIKeyRKJOQONABXHHDM-OABHXNJTSA-N
MW441.46 g/mol
LogP5.22
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine

N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 2366587) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID2366587
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccco2)c1
InChIInChI=1S/C22H17F2N3O3S/c1-28-15-6-8-21(29-2)17(11-15)20-13-31-22(26-19-7-5-14(23)10-18(19)24)27(20)25-12-16-4-3-9-30-16/h3-13H,1-2H3/b25-12?,26-22-
InChIKeyRKJOQONABXHHDM-OABHXNJTSA-N
XLogP5.22
TPSA61.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 2366587) is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccco2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is RKJOQONABXHHDM-OABHXNJTSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-28-15-6-8-21(29-2)17(11-15)20-13-31-22(26-19-7-5-14(23)10-18(19)24)27(20)25-12-16-4-3-9-30-16/h3-13H,1-2H3/b25-12?,26-22-.
What are the key properties of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 441.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 2366587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).