8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine

C21H15N5O3S — CID 22394185

IUPAC8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cnc3c(CS(=O)c4nc5ccccc5[nH]4)cccn23)cc1
InChIInChI=1S/C21H15N5O3S/c27-26(28)16-9-7-14(8-10-16)19-12-22-20-15(4-3-11-25(19)20)13-30(29)21-23-17-5-1-2-6-18(17)24-21/h1-12H,13H2,(H,23,24)
InChIKeyNTEYUMYNJAESBH-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.09
Rot. Bonds5

About 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine

8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine (PubChem CID 22394185) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine
PubChem CID22394185
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Name8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2cnc3c(CS(=O)c4nc5ccccc5[nH]4)cccn23)cc1
InChIInChI=1S/C21H15N5O3S/c27-26(28)16-9-7-14(8-10-16)19-12-22-20-15(4-3-11-25(19)20)13-30(29)21-23-17-5-1-2-6-18(17)24-21/h1-12H,13H2,(H,23,24)
InChIKeyNTEYUMYNJAESBH-UHFFFAOYSA-N
XLogP4.09
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.09
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

2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
1-(4-nitrophenyl)imidazo[1,2-a]quinoxalin-4-amine
CID 67545844
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
3-nitro-8-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 23316954
6-chloro-2-(imidazo[1,2-a]pyridin-3-ylmethylsulfinyl)-1H-benzimidazole
CID 22394135
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
1H-benzimidazole-2-sulfinate
CID 23000784
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1,4-dimethyl-3,4-dihydro-2H-quinoline
CID 15053227

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine (CID 22394185) is 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine is O=[N+]([O-])c1ccc(-c2cnc3c(CS(=O)c4nc5ccccc5[nH]4)cccn23)cc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The InChIKey is NTEYUMYNJAESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c27-26(28)16-9-7-14(8-10-16)19-12-22-20-15(4-3-11-25(19)20)13-30(29)21-23-17-5-1-2-6-18(17)24-21/h1-12H,13H2,(H,23,24).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine?
8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine has a molecular weight of 417.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfinylmethyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 22394185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).