2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole

C22H20N2O4S — CID 155549937

IUPAC2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(-c2ncccc2-c2nc3cc(OC)c(OC)cc3s2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-25-16-8-7-13(10-17(16)26-2)21-14(6-5-9-23-21)22-24-15-11-18(27-3)19(28-4)12-20(15)29-22/h5-12H,1-4H3
InChIKeyNEYAYIFDFIGHTQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.06
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole

2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole (PubChem CID 155549937) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole
PubChem CID155549937
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(-c2ncccc2-c2nc3cc(OC)c(OC)cc3s2)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-25-16-8-7-13(10-17(16)26-2)21-14(6-5-9-23-21)22-24-15-11-18(27-3)19(28-4)12-20(15)29-22/h5-12H,1-4H3
InChIKeyNEYAYIFDFIGHTQ-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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Related Compounds

Rpr-101511
CID 9903563
6,7-Dimethoxy-3-thiophen-2-yl-quinoline
CID 10468421
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 162671394
6,7-Dimethoxy-3-(5-methoxy-thiophen-2-yl)-quinoline
CID 9972089
2-[(3,4-Dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
CID 142522216
4-(5,6-Dimethoxy-1,3-benzothiazol-2-yl)aniline
CID 10803130
6-Methoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155543499
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155548392
5,6-Dimethoxy-2-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155559751
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole
CID 44401898
2-[1-[(4,5-Dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7999102
2-(3,4-Dimethoxyphenyl)-6-methoxybenzo[d]thiazole
CID 11722396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole (CID 155549937) is 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole is COc1ccc(-c2ncccc2-c2nc3cc(OC)c(OC)cc3s2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole?
The InChIKey is NEYAYIFDFIGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-25-16-8-7-13(10-17(16)26-2)21-14(6-5-9-23-21)22-24-15-11-18(27-3)19(28-4)12-20(15)29-22/h5-12H,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole?
2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-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 2-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 155549937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).