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

C27H22N6O2S — CID 23961993

IUPAC3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C27H22N6O2S/c1-19-5-3-4-6-25(19)29-27-32(26(17-36-27)22-9-13-24(14-10-22)33(34)35)30-20(2)21-7-11-23(12-8-21)31-16-15-28-18-31/h3-18H,1-2H3/b29-27-,30-20?
InChIKeyXERWYAXFAPNMQN-FTYIQYLHSA-N
MW494.58 g/mol
LogP6.12
Rot. Bonds6

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

3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23961993) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23961993
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C27H22N6O2S/c1-19-5-3-4-6-25(19)29-27-32(26(17-36-27)22-9-13-24(14-10-22)33(34)35)30-20(2)21-7-11-23(12-8-21)31-16-15-28-18-31/h3-18H,1-2H3/b29-27-,30-20?
InChIKeyXERWYAXFAPNMQN-FTYIQYLHSA-N
XLogP6.12
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.12
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]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23962658
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
CID 23878058
3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23767388
N-(3,4-dimethylphenyl)-3-[1-(4-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23964786
N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
CID 23768745
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23828194
N-(2,6-dimethylphenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23993638
N-cyclohexyl-3-[1-(9H-fluoren-2-yl)ethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23798493
N-(2-chlorophenyl)-3-(1-pyridin-4-ylethylideneamino)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23907971
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23733070
4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23939298
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23738909

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23961993) is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccccc1C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is XERWYAXFAPNMQN-FTYIQYLHSA-N. The full InChI is InChI=1S/C27H22N6O2S/c1-19-5-3-4-6-25(19)29-27-32(26(17-36-27)22-9-13-24(14-10-22)33(34)35)30-20(2)21-7-11-23(12-8-21)31-16-15-28-18-31/h3-18H,1-2H3/b29-27-,30-20?.
What are the key properties of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 494.58 g/mol, XLogP of 6.12, 6 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]-N-(2-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).