2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole

C21H16N2OS — CID 46879639

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H16N2OS/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14/h1-10,12,17H,11,13H2
InChIKeyANARSAAFHJUWIH-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.08
Rot. Bonds2

About 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole

2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole (PubChem CID 46879639) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
PubChem CID46879639
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIInChI=1S/C21H16N2OS/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14/h1-10,12,17H,11,13H2
InChIKeyANARSAAFHJUWIH-UHFFFAOYSA-N
XLogP5.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole (CID 46879639) is 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole is c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is ANARSAAFHJUWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-2-4-19-16(3-1)11-17(13-24-19)21-23-18-6-5-15(12-20(18)25-21)14-7-9-22-10-8-14/h1-10,12,17H,11,13H2.
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole?
2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 344.44 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 46879639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).