2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

C20H19N5O2S — CID 2760218

IUPAC2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1cccc(-c2nc3sc4ccccc4n3c2CN2CCNCC2)c1
InChIInChI=1S/C20H19N5O2S/c26-25(27)15-5-3-4-14(12-15)19-17(13-23-10-8-21-9-11-23)24-16-6-1-2-7-18(16)28-20(24)22-19/h1-7,12,21H,8-11,13H2
InChIKeyDFIWGHRAIZLHJM-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 2760218) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID2760218
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESO=[N+]([O-])c1cccc(-c2nc3sc4ccccc4n3c2CN2CCNCC2)c1
InChIInChI=1S/C20H19N5O2S/c26-25(27)15-5-3-4-14(12-15)19-17(13-23-10-8-21-9-11-23)24-16-6-1-2-7-18(16)28-20(24)22-19/h1-7,12,21H,8-11,13H2
InChIKeyDFIWGHRAIZLHJM-UHFFFAOYSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

[4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42811357
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
CID 2376027
cyclopropyl-[4-[[2-(3-methoxyphenyl)-6-methylimidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]methanone
CID 42811179
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 83286700
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
3-(3-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035378
1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
CID 2759949
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83288876

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 2760218) is 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is O=[N+]([O-])c1cccc(-c2nc3sc4ccccc4n3c2CN2CCNCC2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is DFIWGHRAIZLHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c26-25(27)15-5-3-4-14(12-15)19-17(13-23-10-8-21-9-11-23)24-16-6-1-2-7-18(16)28-20(24)22-19/h1-7,12,21H,8-11,13H2.
What are the key properties of 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 393.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 2760218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).