2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole

C18H17FN4O2S — CID 573242

IUPAC2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4F)CC3)sc2c1
InChIInChI=1S/C18H17FN4O2S/c19-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)18-20-16-6-5-14(23(24)25)11-17(16)26-18/h1-6,11H,7-10,12H2
InChIKeyBUBRBOAZANPHDS-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 573242) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID573242
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4F)CC3)sc2c1
InChIInChI=1S/C18H17FN4O2S/c19-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)18-20-16-6-5-14(23(24)25)11-17(16)26-18/h1-6,11H,7-10,12H2
InChIKeyBUBRBOAZANPHDS-UHFFFAOYSA-N
XLogP3.67
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.67
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

6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 167443894
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896553
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44896554
2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one
CID 134130062
2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 44896549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole (CID 573242) is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4F)CC3)sc2c1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is BUBRBOAZANPHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c19-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)18-20-16-6-5-14(23(24)25)11-17(16)26-18/h1-6,11H,7-10,12H2.
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole?
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 372.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 573242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).