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

C17H15ClN4O2S — CID 56553475

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)sc2c1
InChIInChI=1S/C17H15ClN4O2S/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17-19-15-5-4-14(22(23)24)11-16(15)25-17/h1-5,10-11H,6-9H2
InChIKeyFPUMWEDMICWROQ-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.18
Rot. Bonds3

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 56553475) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID56553475
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)sc2c1
InChIInChI=1S/C17H15ClN4O2S/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17-19-15-5-4-14(22(23)24)11-16(15)25-17/h1-5,10-11H,6-9H2
InChIKeyFPUMWEDMICWROQ-UHFFFAOYSA-N
XLogP4.18
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.18
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-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081574
2-(4-chlorophenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115802
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
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-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole (CID 56553475) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)sc2c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is FPUMWEDMICWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17-19-15-5-4-14(22(23)24)11-16(15)25-17/h1-5,10-11H,6-9H2.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 374.85 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56553475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).