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

C22H20N2O4S — CID 155543499

IUPAC6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H20N2O4S/c1-25-14-7-8-16-19(12-14)29-22(24-16)15-6-5-9-23-20(15)13-10-17(26-2)21(28-4)18(11-13)27-3/h5-12H,1-4H3
InChIKeyJBANRABXFXAXFT-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.06
Rot. Bonds6

About 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole

6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 155543499) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID155543499
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H20N2O4S/c1-25-14-7-8-16-19(12-14)29-22(24-16)15-6-5-9-23-20(15)13-10-17(26-2)21(28-4)18(11-13)27-3/h5-12H,1-4H3
InChIKeyJBANRABXFXAXFT-UHFFFAOYSA-N
XLogP5.06
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole (CID 155543499) is 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is COc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)sc2c1.
What is the InChIKey of 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is JBANRABXFXAXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-25-14-7-8-16-19(12-14)29-22(24-16)15-6-5-9-23-20(15)13-10-17(26-2)21(28-4)18(11-13)27-3/h5-12H,1-4H3.
What are the key properties of 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole?
6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 408.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 155543499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).