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

C18H18N4O2S — CID 56553963

IUPAC2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCc1cccc(N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-3-2-4-14(11-13)20-7-9-21(10-8-20)18-19-16-6-5-15(22(23)24)12-17(16)25-18/h2-6,11-12H,7-10H2,1H3
InChIKeyRVWHYQSVBIQQAZ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.84
Rot. Bonds3

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

2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 56553963) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID56553963
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCc1cccc(N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-3-2-4-14(11-13)20-7-9-21(10-8-20)18-19-16-6-5-15(22(23)24)12-17(16)25-18/h2-6,11-12H,7-10H2,1H3
InChIKeyRVWHYQSVBIQQAZ-UHFFFAOYSA-N
XLogP3.84
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.84
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-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
[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
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 73338536
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole (CID 56553963) is 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole is Cc1cccc(N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is RVWHYQSVBIQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-3-2-4-14(11-13)20-7-9-21(10-8-20)18-19-16-6-5-15(22(23)24)12-17(16)25-18/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole?
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 354.44 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56553963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).