2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole

C25H19N3OS — CID 86766333

IUPAC2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
SMILESCc1cc(-c2cccnc2Oc2ccc(Cc3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C25H19N3OS/c1-17-15-19(12-14-26-17)21-5-4-13-27-25(21)29-20-10-8-18(9-11-20)16-24-28-22-6-2-3-7-23(22)30-24/h2-15H,16H2,1H3
InChIKeyYLPOUBXKUBXBNB-UHFFFAOYSA-N
MW409.51 g/mol
LogP6.44
Rot. Bonds5

About 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole

2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole (PubChem CID 86766333) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
PubChem CID86766333
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC Name2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
SMILESCc1cc(-c2cccnc2Oc2ccc(Cc3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C25H19N3OS/c1-17-15-19(12-14-26-17)21-5-4-13-27-25(21)29-20-10-8-18(9-11-20)16-24-28-22-6-2-3-7-23(22)30-24/h2-15H,16H2,1H3
InChIKeyYLPOUBXKUBXBNB-UHFFFAOYSA-N
XLogP6.44
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole (CID 86766333) is 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole is Cc1cc(-c2cccnc2Oc2ccc(Cc3nc4ccccc4s3)cc2)ccn1.
What is the InChIKey of 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole?
The InChIKey is YLPOUBXKUBXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-17-15-19(12-14-26-17)21-5-4-13-27-25(21)29-20-10-8-18(9-11-20)16-24-28-22-6-2-3-7-23(22)30-24/h2-15H,16H2,1H3.
What are the key properties of 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole?
2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole has a molecular weight of 409.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 86766333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).