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

C21H21FN4O2S — CID 23732230

IUPAC4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(F)cc2)cs/c1=N\C(C)C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN4O2S/c1-13(2)23-21-25(20(12-29-21)16-7-9-18(22)10-8-16)24-15(4)17-6-5-14(3)19(11-17)26(27)28/h5-13H,1-4H3/b23-21-,24-15?
InChIKeyAGGCMAPCMISGHK-IMPVFLOGSA-N
MW412.49 g/mol
LogP5.15
Rot. Bonds5

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

4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23732230) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
PubChem CID23732230
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(F)cc2)cs/c1=N\C(C)C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN4O2S/c1-13(2)23-21-25(20(12-29-21)16-7-9-18(22)10-8-16)24-15(4)17-6-5-14(3)19(11-17)26(27)28/h5-13H,1-4H3/b23-21-,24-15?
InChIKeyAGGCMAPCMISGHK-IMPVFLOGSA-N
XLogP5.15
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.15
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 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 23732230) is 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc(F)cc2)cs/c1=N\C(C)C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The InChIKey is AGGCMAPCMISGHK-IMPVFLOGSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13(2)23-21-25(20(12-29-21)16-7-9-18(22)10-8-16)24-15(4)17-6-5-14(3)19(11-17)26(27)28/h5-13H,1-4H3/b23-21-,24-15?.
What are the key properties of 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 412.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23732230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).