methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate

C25H22N2O5S — CID 58067363

IUPACmethyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1
InChIInChI=1S/C25H22N2O5S/c1-14-7-16(12-21(30-2)23(14)31-3)20(28)10-15-8-17(11-18(9-15)25(29)32-4)24-27-19-5-6-26-13-22(19)33-24/h5-9,11-13H,10H2,1-4H3
InChIKeyPZFFIORFYACZAD-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.90
Rot. Bonds7

About methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate

methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate (PubChem CID 58067363) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
PubChem CID58067363
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1
InChIInChI=1S/C25H22N2O5S/c1-14-7-16(12-21(30-2)23(14)31-3)20(28)10-15-8-17(11-18(9-15)25(29)32-4)24-27-19-5-6-26-13-22(19)33-24/h5-9,11-13H,10H2,1-4H3
InChIKeyPZFFIORFYACZAD-UHFFFAOYSA-N
XLogP4.90
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The IUPAC name of methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate (CID 58067363) is methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate.
What is the SMILES notation for methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The canonical SMILES for methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate is COC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1.
What is the InChIKey of methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The InChIKey is PZFFIORFYACZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-14-7-16(12-21(30-2)23(14)31-3)20(28)10-15-8-17(11-18(9-15)25(29)32-4)24-27-19-5-6-26-13-22(19)33-24/h5-9,11-13H,10H2,1-4H3.
What are the key properties of methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate is sourced from PubChem (CID 58067363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).