2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole

C12H13N3O2S3 — CID 125483623

IUPAC2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CSCCCSC3)sc2c1
InChIInChI=1S/C12H13N3O2S3/c16-15(17)9-2-3-10-11(6-9)20-12(13-10)14-7-18-4-1-5-19-8-14/h2-3,6H,1,4-5,7-8H2
InChIKeyDFFOMDFGNZMXJA-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.80
Rot. Bonds2

About 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole

2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole (PubChem CID 125483623) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
PubChem CID125483623
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(N3CSCCCSC3)sc2c1
InChIInChI=1S/C12H13N3O2S3/c16-15(17)9-2-3-10-11(6-9)20-12(13-10)14-7-18-4-1-5-19-8-14/h2-3,6H,1,4-5,7-8H2
InChIKeyDFFOMDFGNZMXJA-UHFFFAOYSA-N
XLogP3.80
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.80
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

[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
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
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 41115711
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
1-(4-fluorophenyl)-2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 1345881
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770

Frequently Asked Questions

What is the IUPAC name of 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole (CID 125483623) is 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(N3CSCCCSC3)sc2c1.
What is the InChIKey of 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole?
The InChIKey is DFFOMDFGNZMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c16-15(17)9-2-3-10-11(6-9)20-12(13-10)14-7-18-4-1-5-19-8-14/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole?
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole has a molecular weight of 327.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 125483623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).