4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide

C21H16BrN3O3S — CID 2859272

IUPAC4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H15N3O3S.BrH/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18;/h1-14H,(H,22,23);1H
InChIKeyJIIHQYRSPAOUDB-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.83
Rot. Bonds6

About 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide

4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 2859272) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID2859272
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC Name4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H15N3O3S.BrH/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18;/h1-14H,(H,22,23);1H
InChIKeyJIIHQYRSPAOUDB-UHFFFAOYSA-N
XLogP6.83
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 2859272) is 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is JIIHQYRSPAOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S.BrH/c25-24(26)17-6-4-5-15(13-17)20-14-28-21(23-20)22-16-9-11-19(12-10-16)27-18-7-2-1-3-8-18;/h1-14H,(H,22,23);1H.
What are the key properties of 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide?
4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 470.35 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 2859272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).