2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole

C18H18N2O2S2 — CID 1248985

IUPAC2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H18N2O2S2/c1-13-8-9-14(18-19-15-6-2-3-7-16(15)23-18)12-17(13)24(21,22)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyFSXFURPTOPTXBB-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.06
Rot. Bonds3

About 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole

2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole (PubChem CID 1248985) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
PubChem CID1248985
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H18N2O2S2/c1-13-8-9-14(18-19-15-6-2-3-7-16(15)23-18)12-17(13)24(21,22)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyFSXFURPTOPTXBB-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole (CID 1248985) is 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole is Cc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
The InChIKey is FSXFURPTOPTXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-8-9-14(18-19-15-6-2-3-7-16(15)23-18)12-17(13)24(21,22)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole?
2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole has a molecular weight of 358.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 1248985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).