2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride

C13H10ClN3O3S2 — CID 110184394

IUPAC2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
SMILESCOc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3s2)[nH+]1.[Cl-]
InChIInChI=1S/C13H9N3O3S2.ClH/c1-19-11-7-6-9(16(17)18)12(15-11)21-13-14-8-4-2-3-5-10(8)20-13;/h2-7H,1H3;1H
InChIKeyIQJQWHUPXVPTFC-UHFFFAOYSA-N
MW355.83 g/mol
LogP0.18
Rot. Bonds4

About 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride

2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride (PubChem CID 110184394) has the molecular formula C13H10ClN3O3S2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride.

Molecular Properties

Compound Name2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
PubChem CID110184394
Molecular FormulaC13H10ClN3O3S2
Molecular Weight355.83 g/mol
Exact Mass354.99
IUPAC Name2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
SMILESCOc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3s2)[nH+]1.[Cl-]
InChIInChI=1S/C13H9N3O3S2.ClH/c1-19-11-7-6-9(16(17)18)12(15-11)21-13-14-8-4-2-3-5-10(8)20-13;/h2-7H,1H3;1H
InChIKeyIQJQWHUPXVPTFC-UHFFFAOYSA-N
XLogP0.18
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 50.18
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-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
CID 2224318
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46623823
2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
CID 3299493
2-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-6-N-benzyl-3-nitropyridine-2,6-diamine
CID 110173598
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride?
The IUPAC name of 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride (CID 110184394) is 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride.
What is the SMILES notation for 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride?
The canonical SMILES for 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride is COc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3s2)[nH+]1.[Cl-].
What is the InChIKey of 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride?
The InChIKey is IQJQWHUPXVPTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2.ClH/c1-19-11-7-6-9(16(17)18)12(15-11)21-13-14-8-4-2-3-5-10(8)20-13;/h2-7H,1H3;1H.
What are the key properties of 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride?
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride has a molecular weight of 355.83 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride is sourced from PubChem (CID 110184394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).