2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole

C33H24N4O2S2 — CID 139720343

IUPAC2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc2n[nH]nc2c1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C33H24N4O2S2/c38-41(39,32-34-27-18-10-11-19-29(27)40-32)22-23-20-21-28-31(36-37-35-28)30(23)33(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-21H,22H2,(H,35,36,37)
InChIKeyXTEQZILVIILFER-UHFFFAOYSA-N
MW572.72 g/mol
LogP6.92
Rot. Bonds7

About 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole

2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 139720343) has the molecular formula C33H24N4O2S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole
PubChem CID139720343
Molecular FormulaC33H24N4O2S2
Molecular Weight572.72 g/mol
Exact Mass572.13
IUPAC Name2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc2n[nH]nc2c1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C33H24N4O2S2/c38-41(39,32-34-27-18-10-11-19-29(27)40-32)22-23-20-21-28-31(36-37-35-28)30(23)33(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-21H,22H2,(H,35,36,37)
InChIKeyXTEQZILVIILFER-UHFFFAOYSA-N
XLogP6.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
4-trityl-2H-benzotriazole
CID 176842365
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049

Frequently Asked Questions

What is the IUPAC name of 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole (CID 139720343) is 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole is O=S(=O)(Cc1ccc2n[nH]nc2c1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is XTEQZILVIILFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O2S2/c38-41(39,32-34-27-18-10-11-19-29(27)40-32)22-23-20-21-28-31(36-37-35-28)30(23)33(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-21H,22H2,(H,35,36,37).
What are the key properties of 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole?
2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole has a molecular weight of 572.72 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 139720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).