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

C24H22N2O4S — CID 58067450

IUPAC1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C24H22N2O4S/c1-14-6-17(11-21(29-2)23(14)30-3)20(28)10-15-7-16(13-27)9-18(8-15)24-26-19-4-5-25-12-22(19)31-24/h4-9,11-12,27H,10,13H2,1-3H3
InChIKeyAJZLAYGUAYVBRK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.60
Rot. Bonds7

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

1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone (PubChem CID 58067450) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
PubChem CID58067450
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C24H22N2O4S/c1-14-6-17(11-21(29-2)23(14)30-3)20(28)10-15-7-16(13-27)9-18(8-15)24-26-19-4-5-25-12-22(19)31-24/h4-9,11-12,27H,10,13H2,1-3H3
InChIKeyAJZLAYGUAYVBRK-UHFFFAOYSA-N
XLogP4.60
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone (CID 58067450) is 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([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-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone is COc1cc(C(=O)Cc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
The InChIKey is AJZLAYGUAYVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-6-17(11-21(29-2)23(14)30-3)20(28)10-15-7-16(13-27)9-18(8-15)24-26-19-4-5-25-12-22(19)31-24/h4-9,11-12,27H,10,13H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone?
1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone is sourced from PubChem (CID 58067450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).