6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole

C20H14N2S — CID 118448001

IUPAC6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole
SMILESC#Cc1cccc(-c2ncccc2-c2ccc3c(c2)SCN3)c1
InChIInChI=1S/C20H14N2S/c1-2-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23-13-22-18/h1,3-12,22H,13H2
InChIKeyUWSPDJMUUIISBL-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.87
Rot. Bonds2

About 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole

6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 118448001) has the molecular formula C20H14N2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID118448001
Molecular FormulaC20H14N2S
Molecular Weight314.41 g/mol
Exact Mass314.09
IUPAC Name6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole
SMILESC#Cc1cccc(-c2ncccc2-c2ccc3c(c2)SCN3)c1
InChIInChI=1S/C20H14N2S/c1-2-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23-13-22-18/h1,3-12,22H,13H2
InChIKeyUWSPDJMUUIISBL-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole (CID 118448001) is 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole is C#Cc1cccc(-c2ncccc2-c2ccc3c(c2)SCN3)c1.
What is the InChIKey of 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is UWSPDJMUUIISBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2S/c1-2-14-5-3-6-16(11-14)20-17(7-4-10-21-20)15-8-9-18-19(12-15)23-13-22-18/h1,3-12,22H,13H2.
What are the key properties of 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole?
6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 314.41 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-ethynylphenyl)-3-pyridinyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 118448001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).