6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole

C19H18N8O2S — CID 167443894

IUPAC6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4-c4nn[nH]n4)CC3)sc2c1
InChIInChI=1S/C19H18N8O2S/c28-27(29)14-5-6-16-17(11-14)30-19(20-16)26-9-7-25(8-10-26)12-13-3-1-2-4-15(13)18-21-23-24-22-18/h1-6,11H,7-10,12H2,(H,21,22,23,24)
InChIKeyJRCVSBXSFOCPMS-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.71
Rot. Bonds5

About 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole

6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 167443894) has the molecular formula C19H18N8O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID167443894
Molecular FormulaC19H18N8O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4-c4nn[nH]n4)CC3)sc2c1
InChIInChI=1S/C19H18N8O2S/c28-27(29)14-5-6-16-17(11-14)30-19(20-16)26-9-7-25(8-10-26)12-13-3-1-2-4-15(13)18-21-23-24-22-18/h1-6,11H,7-10,12H2,(H,21,22,23,24)
InChIKeyJRCVSBXSFOCPMS-UHFFFAOYSA-N
XLogP2.71
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
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-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896553
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one
CID 134130062

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 167443894) is 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CCN(Cc4ccccc4-c4nn[nH]n4)CC3)sc2c1.
What is the InChIKey of 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is JRCVSBXSFOCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2S/c28-27(29)14-5-6-16-17(11-14)30-19(20-16)26-9-7-25(8-10-26)12-13-3-1-2-4-15(13)18-21-23-24-22-18/h1-6,11H,7-10,12H2,(H,21,22,23,24).
What are the key properties of 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole?
6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 422.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 167443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).