N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

C21H14BrN3O4S — CID 137463397

IUPACN-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrN3O4S/c1-12-2-4-13(5-3-12)18-19(14-6-8-15(22)9-7-14)30-21(23-18)24-20(26)16-10-11-17(29-16)25(27)28/h2-11H,1H3,(H,23,24,26)
InChIKeyUIDDAXZOAKSDAT-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.30
Rot. Bonds5

About N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 137463397) has the molecular formula C21H14BrN3O4S and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID137463397
Molecular FormulaC21H14BrN3O4S
Molecular Weight484.33 g/mol
Exact Mass482.99
IUPAC NameN-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrN3O4S/c1-12-2-4-13(5-3-12)18-19(14-6-8-15(22)9-7-14)30-21(23-18)24-20(26)16-10-11-17(29-16)25(27)28/h2-11H,1H3,(H,23,24,26)
InChIKeyUIDDAXZOAKSDAT-UHFFFAOYSA-N
XLogP6.30
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.30
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'}

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Related Compounds

N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 147109705
N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 161107389
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 2323203
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
5-nitro-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 3749457
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 126059630
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
N-(6-amino-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 156613225
5-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19229440
5-(4-bromophenyl)-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 71459570

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 137463397) is N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is UIDDAXZOAKSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O4S/c1-12-2-4-13(5-3-12)18-19(14-6-8-15(22)9-7-14)30-21(23-18)24-20(26)16-10-11-17(29-16)25(27)28/h2-11H,1H3,(H,23,24,26).
What are the key properties of N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 484.33 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 137463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).