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

C17H18N4O2S2 — CID 56574403

IUPAC6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(CCc4cccs4)CC3)sc2c1
InChIInChI=1S/C17H18N4O2S2/c22-21(23)13-3-4-15-16(12-13)25-17(18-15)20-9-7-19(8-10-20)6-5-14-2-1-11-24-14/h1-4,11-12H,5-10H2
InChIKeyMDAUHDHQMDJFDU-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.63
Rot. Bonds5

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

6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 56574403) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID56574403
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(CCc4cccs4)CC3)sc2c1
InChIInChI=1S/C17H18N4O2S2/c22-21(23)13-3-4-15-16(12-13)25-17(18-15)20-9-7-19(8-10-20)6-5-14-2-1-11-24-14/h1-4,11-12H,5-10H2
InChIKeyMDAUHDHQMDJFDU-UHFFFAOYSA-N
XLogP3.63
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
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-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44896554
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
[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
2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 44896549
6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 167443894
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56575096

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole (CID 56574403) is 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CCN(CCc4cccs4)CC3)sc2c1.
What is the InChIKey of 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is MDAUHDHQMDJFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c22-21(23)13-3-4-15-16(12-13)25-17(18-15)20-9-7-19(8-10-20)6-5-14-2-1-11-24-14/h1-4,11-12H,5-10H2.
What are the key properties of 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole?
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 374.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 56574403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).