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

C17H16N2S — CID 15629187

IUPAC2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(N4CCCC4)cc3)nc2c1
InChIInChI=1S/C17H16N2S/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2
InChIKeyXIBXHJZVEMYJKO-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.56
Rot. Bonds2

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

2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole (PubChem CID 15629187) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
PubChem CID15629187
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(N4CCCC4)cc3)nc2c1
InChIInChI=1S/C17H16N2S/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2
InChIKeyXIBXHJZVEMYJKO-UHFFFAOYSA-N
XLogP4.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole (CID 15629187) is 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole is c1ccc2sc(-c3ccc(N4CCCC4)cc3)nc2c1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
The InChIKey is XIBXHJZVEMYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-6-16-15(5-1)18-17(20-16)13-7-9-14(10-8-13)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole?
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole has a molecular weight of 280.40 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 15629187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).