2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole

C17H16N4O2S — CID 71891864

IUPAC2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C17H16N4O2S/c22-21(23)14-5-3-4-13(12-14)19-8-10-20(11-9-19)17-18-15-6-1-2-7-16(15)24-17/h1-7,12H,8-11H2
InChIKeyLZRUCTSZYRBGEM-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.53
Rot. Bonds3

About 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole

2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 71891864) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID71891864
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C17H16N4O2S/c22-21(23)14-5-3-4-13(12-14)19-8-10-20(11-9-19)17-18-15-6-1-2-7-16(15)24-17/h1-7,12H,8-11H2
InChIKeyLZRUCTSZYRBGEM-UHFFFAOYSA-N
XLogP3.53
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.53
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

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 73338536
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole (CID 71891864) is 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole is O=[N+]([O-])c1cccc(N2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LZRUCTSZYRBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-21(23)14-5-3-4-13(12-14)19-8-10-20(11-9-19)17-18-15-6-1-2-7-16(15)24-17/h1-7,12H,8-11H2.
What are the key properties of 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 340.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 71891864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).