2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole

C11H11N3O2S2 — CID 139221972

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CC1=NCCN1)c1nc2ccccc2s1
InChIInChI=1S/C11H11N3O2S2/c15-18(16,7-10-12-5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7H2,(H,12,13)
InChIKeyAUWCKBNNCOIAPT-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.07
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole

2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole (PubChem CID 139221972) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
PubChem CID139221972
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CC1=NCCN1)c1nc2ccccc2s1
InChIInChI=1S/C11H11N3O2S2/c15-18(16,7-10-12-5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7H2,(H,12,13)
InChIKeyAUWCKBNNCOIAPT-UHFFFAOYSA-N
XLogP1.07
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
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-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-piperazin-1-ylsulfonyl-1,3-benzothiazole;hydrochloride
CID 71645864
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole
CID 139720343

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole (CID 139221972) is 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole is O=S(=O)(CC1=NCCN1)c1nc2ccccc2s1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
The InChIKey is AUWCKBNNCOIAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c15-18(16,7-10-12-5-6-13-10)11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7H2,(H,12,13).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole?
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole has a molecular weight of 281.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 139221972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).