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

C18H18N2O2S2 — CID 3745686

IUPAC2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)23-18/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyVKWBHBOCPAYTBS-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.13
Rot. Bonds3

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

2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 3745686) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID3745686
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)23-18/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyVKWBHBOCPAYTBS-UHFFFAOYSA-N
XLogP4.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (CID 3745686) is 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is Cc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is VKWBHBOCPAYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)23-18/h2-3,5,7-11,16H,4,6,12H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 358.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 3745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).