6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole

C18H18N2OS — CID 152969239

IUPAC6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)cc3)sc2c1
InChIInChI=1S/C18H18N2OS/c1-21-15-8-9-16-17(12-15)22-18(19-16)13-4-6-14(7-5-13)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyUSDALAOPMAJFSV-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.57
Rot. Bonds3

About 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole

6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole (PubChem CID 152969239) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
PubChem CID152969239
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)cc3)sc2c1
InChIInChI=1S/C18H18N2OS/c1-21-15-8-9-16-17(12-15)22-18(19-16)13-4-6-14(7-5-13)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyUSDALAOPMAJFSV-UHFFFAOYSA-N
XLogP4.57
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole (CID 152969239) is 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole is COc1ccc2nc(-c3ccc(N4CCCC4)cc3)sc2c1.
What is the InChIKey of 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The InChIKey is USDALAOPMAJFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-21-15-8-9-16-17(12-15)22-18(19-16)13-4-6-14(7-5-13)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole has a molecular weight of 310.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 152969239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).