2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole

C19H10N4O2S4 — CID 3391492

IUPAC2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)nc1Sc1nc2ccccc2s1
InChIInChI=1S/C19H10N4O2S4/c24-23(25)13-9-10-16(28-18-20-11-5-1-3-7-14(11)26-18)22-17(13)29-19-21-12-6-2-4-8-15(12)27-19/h1-10H
InChIKeyIARGWGJNGUBKNY-UHFFFAOYSA-N
MW454.58 g/mol
LogP6.51
Rot. Bonds5

About 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole

2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole (PubChem CID 3391492) has the molecular formula C19H10N4O2S4 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
PubChem CID3391492
Molecular FormulaC19H10N4O2S4
Molecular Weight454.58 g/mol
Exact Mass453.97
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)nc1Sc1nc2ccccc2s1
InChIInChI=1S/C19H10N4O2S4/c24-23(25)13-9-10-16(28-18-20-11-5-1-3-7-14(11)26-18)22-17(13)29-19-21-12-6-2-4-8-15(12)27-19/h1-10H
InChIKeyIARGWGJNGUBKNY-UHFFFAOYSA-N
XLogP6.51
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
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

5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
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
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole (CID 3391492) is 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)nc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole?
The InChIKey is IARGWGJNGUBKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O2S4/c24-23(25)13-9-10-16(28-18-20-11-5-1-3-7-14(11)26-18)22-17(13)29-19-21-12-6-2-4-8-15(12)27-19/h1-10H.
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole?
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole has a molecular weight of 454.58 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 3391492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).