2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole

C20H16N2O2S — CID 155548392

IUPAC2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2ncccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H16N2O2S/c1-23-16-10-9-13(12-17(16)24-2)19-14(6-5-11-21-19)20-22-15-7-3-4-8-18(15)25-20/h3-12H,1-2H3
InChIKeyKQGQWHNJUAHRKJ-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole

2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 155548392) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID155548392
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2ncccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H16N2O2S/c1-23-16-10-9-13(12-17(16)24-2)19-14(6-5-11-21-19)20-22-15-7-3-4-8-18(15)25-20/h3-12H,1-2H3
InChIKeyKQGQWHNJUAHRKJ-UHFFFAOYSA-N
XLogP5.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (CID 155548392) is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is COc1ccc(-c2ncccc2-c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is KQGQWHNJUAHRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-23-16-10-9-13(12-17(16)24-2)19-14(6-5-11-21-19)20-22-15-7-3-4-8-18(15)25-20/h3-12H,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 348.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 155548392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).