2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole

C15H10N2O2S3 — CID 56955628

IUPAC2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
SMILES[2H]C([2H])(c1nc2ccccc2s1)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H10N2O2S3/c18-22(19,15-17-11-6-2-4-8-13(11)21-15)9-14-16-10-5-1-3-7-12(10)20-14/h1-8H,9H2/i9D2
InChIKeyIEDDNQACSVMKHL-KNXIQCGSSA-N
MW348.47 g/mol
LogP3.88
Rot. Bonds3

About 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole

2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole (PubChem CID 56955628) has the molecular formula C15H10N2O2S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
PubChem CID56955628
Molecular FormulaC15H10N2O2S3
Molecular Weight348.47 g/mol
Exact Mass348.00
IUPAC Name2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
SMILES[2H]C([2H])(c1nc2ccccc2s1)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H10N2O2S3/c18-22(19,15-17-11-6-2-4-8-13(11)21-15)9-14-16-10-5-1-3-7-12(10)20-14/h1-8H,9H2/i9D2
InChIKeyIEDDNQACSVMKHL-KNXIQCGSSA-N
XLogP3.88
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole (CID 56955628) is 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole is [2H]C([2H])(c1nc2ccccc2s1)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole?
The InChIKey is IEDDNQACSVMKHL-KNXIQCGSSA-N. The full InChI is InChI=1S/C15H10N2O2S3/c18-22(19,15-17-11-6-2-4-8-13(11)21-15)9-14-16-10-5-1-3-7-12(10)20-14/h1-8H,9H2/i9D2.
What are the key properties of 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole?
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole has a molecular weight of 348.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole is sourced from PubChem (CID 56955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).