2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole

C16H9N3O2S2 — CID 3314152

IUPAC2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c2cccnc12
InChIInChI=1S/C16H9N3O2S2/c20-19(21)12-7-8-13(10-4-3-9-17-15(10)12)22-16-18-11-5-1-2-6-14(11)23-16/h1-9H
InChIKeyWUGCIMTWSOPFLP-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.90
Rot. Bonds3

About 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole

2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole (PubChem CID 3314152) has the molecular formula C16H9N3O2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
PubChem CID3314152
Molecular FormulaC16H9N3O2S2
Molecular Weight339.40 g/mol
Exact Mass339.01
IUPAC Name2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c2cccnc12
InChIInChI=1S/C16H9N3O2S2/c20-19(21)12-7-8-13(10-4-3-9-17-15(10)12)22-16-18-11-5-1-2-6-14(11)23-16/h1-9H
InChIKeyWUGCIMTWSOPFLP-UHFFFAOYSA-N
XLogP4.90
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.90
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

5-methylsulfanyl-8-nitroquinoline
CID 75480915
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-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
CID 110184394
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
4-(5-nitroquinolin-8-yl)sulfanylquinazoline
CID 3025180
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 23882189
2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
CID 3299493
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole (CID 3314152) is 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole is O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c2cccnc12.
What is the InChIKey of 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is WUGCIMTWSOPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2S2/c20-19(21)12-7-8-13(10-4-3-9-17-15(10)12)22-16-18-11-5-1-2-6-14(11)23-16/h1-9H.
What are the key properties of 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole?
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 339.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 3314152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).