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

C16H10N4O2S — CID 67557208

IUPAC2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1csc(-n2cnc3ccccc32)n1
InChIInChI=1S/C16H10N4O2S/c21-20(22)14-7-3-1-5-11(14)13-9-23-16(18-13)19-10-17-12-6-2-4-8-15(12)19/h1-10H
InChIKeyOKOHGBVZLHHDGL-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.06
Rot. Bonds3

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

2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole (PubChem CID 67557208) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole
PubChem CID67557208
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1csc(-n2cnc3ccccc32)n1
InChIInChI=1S/C16H10N4O2S/c21-20(22)14-7-3-1-5-11(14)13-9-23-16(18-13)19-10-17-12-6-2-4-8-15(12)19/h1-10H
InChIKeyOKOHGBVZLHHDGL-UHFFFAOYSA-N
XLogP4.06
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole (CID 67557208) is 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccccc1-c1csc(-n2cnc3ccccc32)n1.
What is the InChIKey of 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole?
The InChIKey is OKOHGBVZLHHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-20(22)14-7-3-1-5-11(14)13-9-23-16(18-13)19-10-17-12-6-2-4-8-15(12)19/h1-10H.
What are the key properties of 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole?
2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole has a molecular weight of 322.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 67557208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).