3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine

C28H24N6O2S — CID 23962658

IUPAC3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\CCc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C28H24N6O2S/c1-21(23-10-12-25(13-11-23)32-17-16-29-20-32)31-33-27(24-8-5-9-26(18-24)34(35)36)19-37-28(33)30-15-14-22-6-3-2-4-7-22/h2-13,16-20H,14-15H2,1H3/b30-28-,31-21?
InChIKeyYCJXXTIMIVCXJV-OUHOPPAUSA-N
MW508.61 g/mol
LogP5.73
Rot. Bonds8

About 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine

3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 23962658) has the molecular formula C28H24N6O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
PubChem CID23962658
Molecular FormulaC28H24N6O2S
Molecular Weight508.61 g/mol
Exact Mass508.17
IUPAC Name3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\CCc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C28H24N6O2S/c1-21(23-10-12-25(13-11-23)32-17-16-29-20-32)31-33-27(24-8-5-9-26(18-24)34(35)36)19-37-28(33)30-15-14-22-6-3-2-4-7-22/h2-13,16-20H,14-15H2,1H3/b30-28-,31-21?
InChIKeyYCJXXTIMIVCXJV-OUHOPPAUSA-N
XLogP5.73
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23961993
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23765871
3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23767388
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
CID 23878058
N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
CID 23768745
N-methyl-4-phenyl-3-(1-phenylethylideneamino)-1,3-thiazol-2-imine
CID 23936914
4-[[4-(3-bromophenyl)-3-(1-pyridin-4-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23906380
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99952159
4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
CID 135718947
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
3-[(2-methyl-1H-indol-3-yl)methylideneamino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 135582135

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine (CID 23962658) is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine is CC(=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\CCc1ccccc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is YCJXXTIMIVCXJV-OUHOPPAUSA-N. The full InChI is InChI=1S/C28H24N6O2S/c1-21(23-10-12-25(13-11-23)32-17-16-29-20-32)31-33-27(24-8-5-9-26(18-24)34(35)36)19-37-28(33)30-15-14-22-6-3-2-4-7-22/h2-13,16-20H,14-15H2,1H3/b30-28-,31-21?.
What are the key properties of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 508.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23962658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).