2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole

C21H18N2O3S — CID 155539995

IUPAC2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1cc(-c2ncccc2-c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-16-11-13(12-17(25-2)20(16)26-3)19-14(7-6-10-22-19)21-23-15-8-4-5-9-18(15)27-21/h4-12H,1-3H3
InChIKeyOCGFOZKTKILOCB-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.05
Rot. Bonds5

About 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole

2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 155539995) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID155539995
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1cc(-c2ncccc2-c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-16-11-13(12-17(25-2)20(16)26-3)19-14(7-6-10-22-19)21-23-15-8-4-5-9-18(15)27-21/h4-12H,1-3H3
InChIKeyOCGFOZKTKILOCB-UHFFFAOYSA-N
XLogP5.05
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (CID 155539995) is 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is COc1cc(-c2ncccc2-c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is OCGFOZKTKILOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-24-16-11-13(12-17(25-2)20(16)26-3)19-14(7-6-10-22-19)21-23-15-8-4-5-9-18(15)27-21/h4-12H,1-3H3.
What are the key properties of 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 378.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 155539995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).