N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

C22H17FN4O2S2 — CID 23828751

IUPACN-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN4O2S2/c1-14-5-6-16(12-19(14)27(28)29)15(2)25-26-20(21-4-3-11-30-21)13-31-22(26)24-18-9-7-17(23)8-10-18/h3-13H,1-2H3/b24-22-,25-15?
InChIKeyYSGGJBJPNANLLN-XVOUCCLWSA-N
MW452.54 g/mol
LogP6.14
Rot. Bonds5

About N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23828751) has the molecular formula C22H17FN4O2S2 and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23828751
Molecular FormulaC22H17FN4O2S2
Molecular Weight452.54 g/mol
Exact Mass452.08
IUPAC NameN-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN4O2S2/c1-14-5-6-16(12-19(14)27(28)29)15(2)25-26-20(21-4-3-11-30-21)13-31-22(26)24-18-9-7-17(23)8-10-18/h3-13H,1-2H3/b24-22-,25-15?
InChIKeyYSGGJBJPNANLLN-XVOUCCLWSA-N
XLogP6.14
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23828751) is N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is CC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is YSGGJBJPNANLLN-XVOUCCLWSA-N. The full InChI is InChI=1S/C22H17FN4O2S2/c1-14-5-6-16(12-19(14)27(28)29)15(2)25-26-20(21-4-3-11-30-21)13-31-22(26)24-18-9-7-17(23)8-10-18/h3-13H,1-2H3/b24-22-,25-15?.
What are the key properties of N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 452.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23828751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).