4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium

C13H5N5O6S2 — CID 122197338

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Sc1nc2ccccc2s1
InChIInChI=1S/C13H5N5O6S2/c19-16(20)7-5-8(17(21)22)12(11-10(7)15-24-18(11)23)26-13-14-6-3-1-2-4-9(6)25-13/h1-5H
InChIKeyXRCRHDAZUPRPOR-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.04
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium

4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 122197338) has the molecular formula C13H5N5O6S2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID122197338
Molecular FormulaC13H5N5O6S2
Molecular Weight391.35 g/mol
Exact Mass390.97
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Sc1nc2ccccc2s1
InChIInChI=1S/C13H5N5O6S2/c19-16(20)7-5-8(17(21)22)12(11-10(7)15-24-18(11)23)26-13-14-6-3-1-2-4-9(6)25-13/h1-5H
InChIKeyXRCRHDAZUPRPOR-UHFFFAOYSA-N
XLogP3.04
TPSA152.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
CID 110184394
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 122197338) is 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium is O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Sc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is XRCRHDAZUPRPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N5O6S2/c19-16(20)7-5-8(17(21)22)12(11-10(7)15-24-18(11)23)26-13-14-6-3-1-2-4-9(6)25-13/h1-5H.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 391.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 122197338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).