5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline

C13H9N3O2S2 — CID 13458466

IUPAC5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
SMILESNc1cc(Sc2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S2/c14-9-7-8(5-6-11(9)16(17)18)19-13-15-10-3-1-2-4-12(10)20-13/h1-7H,14H2
InChIKeyUQPCCTIXPCBBAH-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.94
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline

5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline (PubChem CID 13458466) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
PubChem CID13458466
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
SMILESNc1cc(Sc2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S2/c14-9-7-8(5-6-11(9)16(17)18)19-13-15-10-3-1-2-4-12(10)20-13/h1-7H,14H2
InChIKeyUQPCCTIXPCBBAH-UHFFFAOYSA-N
XLogP3.94
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
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
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 23882189

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline (CID 13458466) is 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline is Nc1cc(Sc2nc3ccccc3s2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline?
The InChIKey is UQPCCTIXPCBBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c14-9-7-8(5-6-11(9)16(17)18)19-13-15-10-3-1-2-4-12(10)20-13/h1-7H,14H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline?
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline has a molecular weight of 303.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline is sourced from PubChem (CID 13458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).