2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole

C13H15NO4S2 — CID 11313020

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
SMILESCC1(CCS(=O)(=O)c2nc3ccccc3s2)OCCO1
InChIInChI=1S/C13H15NO4S2/c1-13(17-7-8-18-13)6-9-20(15,16)12-14-10-4-2-3-5-11(10)19-12/h2-5H,6-9H2,1H3
InChIKeyVGNRNPBYKFODML-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.22
Rot. Bonds4

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole (PubChem CID 11313020) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
PubChem CID11313020
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
SMILESCC1(CCS(=O)(=O)c2nc3ccccc3s2)OCCO1
InChIInChI=1S/C13H15NO4S2/c1-13(17-7-8-18-13)6-9-20(15,16)12-14-10-4-2-3-5-11(10)19-12/h2-5H,6-9H2,1H3
InChIKeyVGNRNPBYKFODML-UHFFFAOYSA-N
XLogP2.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole
CID 102367589
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 177250694
4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
CID 146509399

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole (CID 11313020) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole is CC1(CCS(=O)(=O)c2nc3ccccc3s2)OCCO1.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole?
The InChIKey is VGNRNPBYKFODML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-13(17-7-8-18-13)6-9-20(15,16)12-14-10-4-2-3-5-11(10)19-12/h2-5H,6-9H2,1H3.
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole has a molecular weight of 313.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 11313020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).