N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine

C25H21FN4O2S — CID 4125094

IUPACN-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21FN4O2S/c1-16-8-6-9-17(2)24(16)27-25-29(23(15-33-25)21-12-4-5-13-22(21)26)28-18(3)19-10-7-11-20(14-19)30(31)32/h4-15H,1-3H3/b27-25-,28-18?
InChIKeyMCEPEQBAWPCSQD-IDLLUGHBSA-N
MW460.53 g/mol
LogP6.39
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine

N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine (PubChem CID 4125094) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine
PubChem CID4125094
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC NameN-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21FN4O2S/c1-16-8-6-9-17(2)24(16)27-25-29(23(15-33-25)21-12-4-5-13-22(21)26)28-18(3)19-10-7-11-20(14-19)30(31)32/h4-15H,1-3H3/b27-25-,28-18?
InChIKeyMCEPEQBAWPCSQD-IDLLUGHBSA-N
XLogP6.39
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine (CID 4125094) is N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MCEPEQBAWPCSQD-IDLLUGHBSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-16-8-6-9-17(2)24(16)27-25-29(23(15-33-25)21-12-4-5-13-22(21)26)28-18(3)19-10-7-11-20(14-19)30(31)32/h4-15H,1-3H3/b27-25-,28-18?.
What are the key properties of N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 460.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 4125094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).