2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone

C24H16N2O6S4 — CID 3530189

IUPAC2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
SMILESO=C(CS(=O)(=O)c1nc2ccccc2s1)c1ccc(C(=O)CS(=O)(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H16N2O6S4/c27-19(13-35(29,30)23-25-17-5-1-3-7-21(17)33-23)15-9-11-16(12-10-15)20(28)14-36(31,32)24-26-18-6-2-4-8-22(18)34-24/h1-12H,13-14H2
InChIKeyOMOYPFMOBBJSJB-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.22
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone

2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone (PubChem CID 3530189) has the molecular formula C24H16N2O6S4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
PubChem CID3530189
Molecular FormulaC24H16N2O6S4
Molecular Weight556.67 g/mol
Exact Mass555.99
IUPAC Name2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
SMILESO=C(CS(=O)(=O)c1nc2ccccc2s1)c1ccc(C(=O)CS(=O)(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H16N2O6S4/c27-19(13-35(29,30)23-25-17-5-1-3-7-21(17)33-23)15-9-11-16(12-10-15)20(28)14-36(31,32)24-26-18-6-2-4-8-22(18)34-24/h1-12H,13-14H2
InChIKeyOMOYPFMOBBJSJB-UHFFFAOYSA-N
XLogP4.22
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfonyl]-1-(2-methylphenyl)ethanone
CID 135077191
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone (CID 3530189) is 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone is O=C(CS(=O)(=O)c1nc2ccccc2s1)c1ccc(C(=O)CS(=O)(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone?
The InChIKey is OMOYPFMOBBJSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6S4/c27-19(13-35(29,30)23-25-17-5-1-3-7-21(17)33-23)15-9-11-16(12-10-15)20(28)14-36(31,32)24-26-18-6-2-4-8-22(18)34-24/h1-12H,13-14H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone?
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone has a molecular weight of 556.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone is sourced from PubChem (CID 3530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).