2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole

C18H18N2OS — CID 82190025

IUPAC2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccc(OC4CCNC4)cc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-2-4-13(5-3-12)18-20-16-7-6-14(10-17(16)22-18)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3
InChIKeyACXOMOKPQAFBFH-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole

2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole (PubChem CID 82190025) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole
PubChem CID82190025
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccc(OC4CCNC4)cc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-2-4-13(5-3-12)18-20-16-7-6-14(10-17(16)22-18)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3
InChIKeyACXOMOKPQAFBFH-UHFFFAOYSA-N
XLogP4.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The IUPAC name of 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole (CID 82190025) is 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The canonical SMILES for 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole is Cc1ccc(-c2nc3ccc(OC4CCNC4)cc3s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The InChIKey is ACXOMOKPQAFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-2-4-13(5-3-12)18-20-16-7-6-14(10-17(16)22-18)21-15-8-9-19-11-15/h2-7,10,15,19H,8-9,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole has a molecular weight of 310.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole is sourced from PubChem (CID 82190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).