azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate

C14H10N4O6S2 — CID 132802391

IUPACazanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])c(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.[NH4+]
InChIInChI=1S/C14H7N3O6S2.H3N/c18-13(19)7-5-9(16(20)21)12(10(6-7)17(22)23)25-14-15-8-3-1-2-4-11(8)24-14;/h1-6H,(H,18,19);1H3
InChIKeyRELKOQZOQHGDCB-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.00
Rot. Bonds5

About azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate

azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate (PubChem CID 132802391) has the molecular formula C14H10N4O6S2 and a molecular weight of 394.39 g/mol. Its IUPAC name is azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Nameazanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
PubChem CID132802391
Molecular FormulaC14H10N4O6S2
Molecular Weight394.39 g/mol
Exact Mass394.00
IUPAC Nameazanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])c(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.[NH4+]
InChIInChI=1S/C14H7N3O6S2.H3N/c18-13(19)7-5-9(16(20)21)12(10(6-7)17(22)23)25-14-15-8-3-1-2-4-11(8)24-14;/h1-6H,(H,18,19);1H3
InChIKeyRELKOQZOQHGDCB-UHFFFAOYSA-N
XLogP3.00
TPSA175.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
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-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate
CID 2372454
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
CID 110184394
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100

Frequently Asked Questions

What is the IUPAC name of azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate?
The IUPAC name of azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate (CID 132802391) is azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate.
What is the SMILES notation for azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate?
The canonical SMILES for azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate is O=C([O-])c1cc([N+](=O)[O-])c(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.[NH4+].
What is the InChIKey of azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate?
The InChIKey is RELKOQZOQHGDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O6S2.H3N/c18-13(19)7-5-9(16(20)21)12(10(6-7)17(22)23)25-14-15-8-3-1-2-4-11(8)24-14;/h1-6H,(H,18,19);1H3.
What are the key properties of azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate?
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate has a molecular weight of 394.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate is sourced from PubChem (CID 132802391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).