ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole

C13H14N2O2S3 — CID 144623676

IUPACethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
SMILESCC.O=S(=O)(Cc1nccs1)c1nc2ccccc2s1
InChIInChI=1S/C11H8N2O2S3.C2H6/c14-18(15,7-10-12-5-6-16-10)11-13-8-3-1-2-4-9(8)17-11;1-2/h1-6H,7H2;1-2H3
InChIKeyJPTIMZYKZAQXFO-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.75
Rot. Bonds3

About ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole

ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole (PubChem CID 144623676) has the molecular formula C13H14N2O2S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
PubChem CID144623676
Molecular FormulaC13H14N2O2S3
Molecular Weight326.47 g/mol
Exact Mass326.02
IUPAC Nameethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
SMILESCC.O=S(=O)(Cc1nccs1)c1nc2ccccc2s1
InChIInChI=1S/C11H8N2O2S3.C2H6/c14-18(15,7-10-12-5-6-16-10)11-13-8-3-1-2-4-9(8)17-11;1-2/h1-6H,7H2;1-2H3
InChIKeyJPTIMZYKZAQXFO-UHFFFAOYSA-N
XLogP3.75
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
CID 169450966
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
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
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The IUPAC name of ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole (CID 144623676) is ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole is CC.O=S(=O)(Cc1nccs1)c1nc2ccccc2s1.
What is the InChIKey of ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The InChIKey is JPTIMZYKZAQXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S3.C2H6/c14-18(15,7-10-12-5-6-16-10)11-13-8-3-1-2-4-9(8)17-11;1-2/h1-6H,7H2;1-2H3.
What are the key properties of ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole has a molecular weight of 326.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 144623676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).