N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

C20H13FN4O2S2 — CID 23906285

IUPACN-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2N=Cc2ccsc2)cc1
InChIInChI=1S/C20H13FN4O2S2/c21-16-3-5-17(6-4-16)23-20-24(22-11-14-9-10-28-12-14)19(13-29-20)15-1-7-18(8-2-15)25(26)27/h1-13H/b22-11?,23-20-
InChIKeyORUHURAHJGGHBL-BJHJPELQSA-N
MW424.48 g/mol
LogP5.44
Rot. Bonds5

About N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23906285) has the molecular formula C20H13FN4O2S2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID23906285
Molecular FormulaC20H13FN4O2S2
Molecular Weight424.48 g/mol
Exact Mass424.05
IUPAC NameN-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2N=Cc2ccsc2)cc1
InChIInChI=1S/C20H13FN4O2S2/c21-16-3-5-17(6-4-16)23-20-24(22-11-14-9-10-28-12-14)19(13-29-20)15-1-7-18(8-2-15)25(26)27/h1-13H/b22-11?,23-20-
InChIKeyORUHURAHJGGHBL-BJHJPELQSA-N
XLogP5.44
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.44
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)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (CID 23906285) is N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2N=Cc2ccsc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is ORUHURAHJGGHBL-BJHJPELQSA-N. The full InChI is InChI=1S/C20H13FN4O2S2/c21-16-3-5-17(6-4-16)23-20-24(22-11-14-9-10-28-12-14)19(13-29-20)15-1-7-18(8-2-15)25(26)27/h1-13H/b22-11?,23-20-.
What are the key properties of N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 424.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23906285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).