1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone

C23H20N2O3S — CID 58067405

IUPAC1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cccc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C23H20N2O3S/c1-14-9-17(12-20(27-2)22(14)28-3)19(26)11-15-5-4-6-16(10-15)23-25-18-7-8-24-13-21(18)29-23/h4-10,12-13H,11H2,1-3H3
InChIKeyCRZNEPPCOAUZEH-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.11
Rot. Bonds6

About 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone

1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone (PubChem CID 58067405) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
PubChem CID58067405
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cccc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C23H20N2O3S/c1-14-9-17(12-20(27-2)22(14)28-3)19(26)11-15-5-4-6-16(10-15)23-25-18-7-8-24-13-21(18)29-23/h4-10,12-13H,11H2,1-3H3
InChIKeyCRZNEPPCOAUZEH-UHFFFAOYSA-N
XLogP5.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone (CID 58067405) is 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone is COc1cc(C(=O)Cc2cccc(-c3nc4ccncc4s3)c2)cc(C)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The InChIKey is CRZNEPPCOAUZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14-9-17(12-20(27-2)22(14)28-3)19(26)11-15-5-4-6-16(10-15)23-25-18-7-8-24-13-21(18)29-23/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone has a molecular weight of 404.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone is sourced from PubChem (CID 58067405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).