2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

C18H18N2O3S2 — CID 3825006

IUPAC2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-23-13-8-10-14(11-9-13)25(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)24-18/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyVJBHYXOEJXLUNA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 3825006) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID3825006
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-23-13-8-10-14(11-9-13)25(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)24-18/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyVJBHYXOEJXLUNA-UHFFFAOYSA-N
XLogP3.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (CID 3825006) is 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is COc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is VJBHYXOEJXLUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-23-13-8-10-14(11-9-13)25(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)24-18/h2-3,5,7-11,16H,4,6,12H2,1H3.
What are the key properties of 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 374.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 3825006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).