4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole

C17H12N4O2S — CID 155545721

IUPAC4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIInChI=1S/C17H12N4O2S/c22-21(23)13-7-5-12(6-8-13)9-20-16-4-2-1-3-14(16)19-17(20)15-10-24-11-18-15/h1-8,10-11H,9H2
InChIKeyHVFKXKSBCTYQRM-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.12
Rot. Bonds4

About 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole

4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole (PubChem CID 155545721) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
PubChem CID155545721
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIInChI=1S/C17H12N4O2S/c22-21(23)13-7-5-12(6-8-13)9-20-16-4-2-1-3-14(16)19-17(20)15-10-24-11-18-15/h1-8,10-11H,9H2
InChIKeyHVFKXKSBCTYQRM-UHFFFAOYSA-N
XLogP4.12
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
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

(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
N-[(4-methylphenyl)methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17489928
N-(2-phenylethyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17408127
N-[[4-(sulfamoylmethyl)phenyl]methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 41388137
(2S)-1,1,1-trifluoro-2-methyl-3-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-ol
CID 124734038
1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 11425053
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 17385297
4-[1-(trifluoromethyl)benzimidazol-2-yl]-1,3-thiazole
CID 162665845
2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole
CID 138403065
N-(4-fluorophenyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 24513606
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole (CID 155545721) is 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole is O=[N+]([O-])c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The InChIKey is HVFKXKSBCTYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-21(23)13-7-5-12(6-8-13)9-20-16-4-2-1-3-14(16)19-17(20)15-10-24-11-18-15/h1-8,10-11H,9H2.
What are the key properties of 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole has a molecular weight of 336.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 155545721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).