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

C21H18N2O3S — CID 155548417

IUPAC2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C21H18N2O3S/c1-24-14-7-8-16-19(12-14)27-21(23-16)15-5-4-10-22-20(15)13-6-9-17(25-2)18(11-13)26-3/h4-12H,1-3H3
InChIKeyQGHDIFPOAYLSCM-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.05
Rot. Bonds5

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

2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole (PubChem CID 155548417) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
PubChem CID155548417
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccnc3-c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C21H18N2O3S/c1-24-14-7-8-16-19(12-14)27-21(23-16)15-5-4-10-22-20(15)13-6-9-17(25-2)18(11-13)26-3/h4-12H,1-3H3
InChIKeyQGHDIFPOAYLSCM-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-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole (CID 155548417) is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3cccnc3-c3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is QGHDIFPOAYLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-24-14-7-8-16-19(12-14)27-21(23-16)15-5-4-10-22-20(15)13-6-9-17(25-2)18(11-13)26-3/h4-12H,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole?
2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-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-dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 155548417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).