2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole

C22H15BrN2O3S — CID 4570126

IUPAC2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(C=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)n2)cc1
InChIInChI=1S/C22H15BrN2O3S/c1-14-2-4-15(5-3-14)20-13-29-22(24-20)11-8-17-7-10-21(28-17)18-9-6-16(25(26)27)12-19(18)23/h2-13H,1H3
InChIKeyZQRAWGRQLXZGLT-UHFFFAOYSA-N
MW467.34 g/mol
LogP7.22
Rot. Bonds5

About 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole

2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 4570126) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID4570126
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(C=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)n2)cc1
InChIInChI=1S/C22H15BrN2O3S/c1-14-2-4-15(5-3-14)20-13-29-22(24-20)11-8-17-7-10-21(28-17)18-9-6-16(25(26)27)12-19(18)23/h2-13H,1H3
InChIKeyZQRAWGRQLXZGLT-UHFFFAOYSA-N
XLogP7.22
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole
CID 9037918
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
CID 898866
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3706935
4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
CID 6265947
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 6196785
(2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398343
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
CID 6028763
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
CID 91564597
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole (CID 4570126) is 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2csc(C=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)n2)cc1.
What is the InChIKey of 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is ZQRAWGRQLXZGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c1-14-2-4-15(5-3-14)20-13-29-22(24-20)11-8-17-7-10-21(28-17)18-9-6-16(25(26)27)12-19(18)23/h2-13H,1H3.
What are the key properties of 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 467.34 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 4570126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).