2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole

C27H16N4O4S4 — CID 19931640

IUPAC2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C27H16N4O4S4/c28-31-27(38(32,33)23-15-7-1-9-17(23)25-29-19-11-3-5-13-21(19)36-25)39(34,35)24-16-8-2-10-18(24)26-30-20-12-4-6-14-22(20)37-26/h1-16H
InChIKeyJLHFJACSOABMDB-UHFFFAOYSA-N
MW588.72 g/mol
LogP6.07
Rot. Bonds4

About 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole

2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole (PubChem CID 19931640) has the molecular formula C27H16N4O4S4 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole
PubChem CID19931640
Molecular FormulaC27H16N4O4S4
Molecular Weight588.72 g/mol
Exact Mass588.01
IUPAC Name2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C27H16N4O4S4/c28-31-27(38(32,33)23-15-7-1-9-17(23)25-29-19-11-3-5-13-21(19)36-25)39(34,35)24-16-8-2-10-18(24)26-30-20-12-4-6-14-22(20)37-26/h1-16H
InChIKeyJLHFJACSOABMDB-UHFFFAOYSA-N
XLogP6.07
TPSA130.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
4-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
CID 142784637
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid
CID 163533245
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
[2-(1,3-benzothiazol-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 132514009
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole (CID 19931640) is 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole is [N-]=[N+]=C(S(=O)(=O)c1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole?
The InChIKey is JLHFJACSOABMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O4S4/c28-31-27(38(32,33)23-15-7-1-9-17(23)25-29-19-11-3-5-13-21(19)36-25)39(34,35)24-16-8-2-10-18(24)26-30-20-12-4-6-14-22(20)37-26/h1-16H.
What are the key properties of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole?
2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole has a molecular weight of 588.72 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 19931640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).