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

C22H16F2N4O2S2 — CID 23903806

IUPACN-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1F)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16F2N4O2S2/c1-13-5-6-15(10-19(13)28(29)30)14(2)26-27-20(21-4-3-9-31-21)12-32-22(27)25-18-8-7-16(23)11-17(18)24/h3-12H,1-2H3/b25-22-,26-14?
InChIKeyIIIDACODRXIGLW-GDLRTPMPSA-N
MW470.53 g/mol
LogP6.28
Rot. Bonds5

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

N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23903806) has the molecular formula C22H16F2N4O2S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23903806
Molecular FormulaC22H16F2N4O2S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC NameN-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1F)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16F2N4O2S2/c1-13-5-6-15(10-19(13)28(29)30)14(2)26-27-20(21-4-3-9-31-21)12-32-22(27)25-18-8-7-16(23)11-17(18)24/h3-12H,1-2H3/b25-22-,26-14?
InChIKeyIIIDACODRXIGLW-GDLRTPMPSA-N
XLogP6.28
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.28
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-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23903806) is N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-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)cc1F)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is IIIDACODRXIGLW-GDLRTPMPSA-N. The full InChI is InChI=1S/C22H16F2N4O2S2/c1-13-5-6-15(10-19(13)28(29)30)14(2)26-27-20(21-4-3-9-31-21)12-32-22(27)25-18-8-7-16(23)11-17(18)24/h3-12H,1-2H3/b25-22-,26-14?.
What are the key properties of N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 470.53 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).