N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide

C23H18BrClN4O2S — CID 45045947

IUPACN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.C/C(=N\N(c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4O2S.BrH/c1-16(17-10-12-19(24)13-11-17)26-27(20-7-3-2-4-8-20)23-25-22(15-31-23)18-6-5-9-21(14-18)28(29)30;/h2-15H,1H3;1H/b26-16+;
InChIKeyFYNNLZKVUBSNOX-SAVLHYOGSA-N
MW529.85 g/mol
LogP7.51
Rot. Bonds6

About N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide (PubChem CID 45045947) has the molecular formula C23H18BrClN4O2S and a molecular weight of 529.85 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
PubChem CID45045947
Molecular FormulaC23H18BrClN4O2S
Molecular Weight529.85 g/mol
Exact Mass528.00
IUPAC NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.C/C(=N\N(c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4O2S.BrH/c1-16(17-10-12-19(24)13-11-17)26-27(20-7-3-2-4-8-20)23-25-22(15-31-23)18-6-5-9-21(14-18)28(29)30;/h2-15H,1H3;1H/b26-16+;
InChIKeyFYNNLZKVUBSNOX-SAVLHYOGSA-N
XLogP7.51
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 57.51
H-Bond Donors ≤ 50
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

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-N,4-diphenyl-1,3-thiazol-2-amine
CID 45045946
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
N-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 174378754
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138603
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
4-nitro-N'-phenyl-N'-(4-phenyl-1,3-thiazol-2-yl)benzohydrazide
CID 68604161
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
CID 4527417
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide (CID 45045947) is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide is Br.C/C(=N\N(c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is FYNNLZKVUBSNOX-SAVLHYOGSA-N. The full InChI is InChI=1S/C23H17ClN4O2S.BrH/c1-16(17-10-12-19(24)13-11-17)26-27(20-7-3-2-4-8-20)23-25-22(15-31-23)18-6-5-9-21(14-18)28(29)30;/h2-15H,1H3;1H/b26-16+;.
What are the key properties of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 529.85 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 45045947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).