3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine

C25H21F2N3O2S — CID 5042317

IUPAC3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccccc2F)c1
InChIInChI=1S/C25H21F2N3O2S/c1-16(20-14-19(31-2)12-13-24(20)32-3)29-30-23(17-8-10-18(26)11-9-17)15-33-25(30)28-22-7-5-4-6-21(22)27/h4-15H,1-3H3/b28-25-,29-16?
InChIKeyNRKYQPYCDOSIKT-BWRGYGPPSA-N
MW465.53 g/mol
LogP6.02
Rot. Bonds6

About 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine

3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 5042317) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID5042317
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccccc2F)c1
InChIInChI=1S/C25H21F2N3O2S/c1-16(20-14-19(31-2)12-13-24(20)32-3)29-30-23(17-8-10-18(26)11-9-17)15-33-25(30)28-22-7-5-4-6-21(22)27/h4-15H,1-3H3/b28-25-,29-16?
InChIKeyNRKYQPYCDOSIKT-BWRGYGPPSA-N
XLogP6.02
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 5042317) is 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(C(C)=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccccc2F)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is NRKYQPYCDOSIKT-BWRGYGPPSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-16(20-14-19(31-2)12-13-24(20)32-3)29-30-23(17-8-10-18(26)11-9-17)15-33-25(30)28-22-7-5-4-6-21(22)27/h4-15H,1-3H3/b28-25-,29-16?.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 465.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5042317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).