N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C21H16N4O2S — CID 7209658

IUPACN-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc2ccccc12
InChIInChI=1S/C21H16N4O2S/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-24-21-22-20(13-28-21)16-9-11-17(12-10-16)25(26)27/h2-13H,1H3,(H,22,24)/b23-14+
InChIKeyNIGCHHLCWVUNPV-OEAKJJBVSA-N
MW388.45 g/mol
LogP5.71
Rot. Bonds5

About N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 7209658) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID7209658
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC NameN-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc2ccccc12
InChIInChI=1S/C21H16N4O2S/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-24-21-22-20(13-28-21)16-9-11-17(12-10-16)25(26)27/h2-13H,1H3,(H,22,24)/b23-14+
InChIKeyNIGCHHLCWVUNPV-OEAKJJBVSA-N
XLogP5.71
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
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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Related Compounds

4-(4-chlorophenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]-1,3-thiazol-2-amine
CID 90486882
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 3315921
2-naphthalen-1-yloxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 1186312
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one
CID 177374580
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
4-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 71540248
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339285

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 7209658) is N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc2ccccc12.
What is the InChIKey of N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is NIGCHHLCWVUNPV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)23-24-21-22-20(13-28-21)16-9-11-17(12-10-16)25(26)27/h2-13H,1H3,(H,22,24)/b23-14+.
What are the key properties of N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 388.45 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 7209658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).