6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole

C14H11N5O2S — CID 18095526

IUPAC6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCc1cc2ncn(-c3nc4sccn4c3[N+](=O)[O-])c2cc1C
InChIInChI=1S/C14H11N5O2S/c1-8-5-10-11(6-9(8)2)18(7-15-10)12-13(19(20)21)17-3-4-22-14(17)16-12/h3-7H,1-2H3
InChIKeyFHEGGFONKZKUKK-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.26
Rot. Bonds2

About 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole

6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 18095526) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID18095526
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCc1cc2ncn(-c3nc4sccn4c3[N+](=O)[O-])c2cc1C
InChIInChI=1S/C14H11N5O2S/c1-8-5-10-11(6-9(8)2)18(7-15-10)12-13(19(20)21)17-3-4-22-14(17)16-12/h3-7H,1-2H3
InChIKeyFHEGGFONKZKUKK-UHFFFAOYSA-N
XLogP3.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)imidazol-2-yl]ethanamine
CID 55071962
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-ol
CID 80702476
6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 94438283
5-nitroimidazo[2,1-b][1,3]thiazole-6-carbaldehyde
CID 10703065
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
CID 63124084
N-(3-methylphenyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 16780634
8-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61235392
8-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63770462
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 47292439
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
2-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-amine
CID 115313596
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)pyrrolidin-3-yl]ethanol
CID 115657955

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole (CID 18095526) is 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole is Cc1cc2ncn(-c3nc4sccn4c3[N+](=O)[O-])c2cc1C.
What is the InChIKey of 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is FHEGGFONKZKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-8-5-10-11(6-9(8)2)18(7-15-10)12-13(19(20)21)17-3-4-22-14(17)16-12/h3-7H,1-2H3.
What are the key properties of 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 313.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dimethylbenzimidazol-1-yl)-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 18095526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).