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

C48H42N4O9S2 — CID 123492185

IUPAC1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid
SMILESCOc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC.COc1cc(C(=O)Cc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C24H20N2O5S.C24H22N2O4S/c1-13-6-15(11-20(30-2)22(13)31-3)19(27)9-14-7-16(10-17(8-14)24(28)29)23-26-18-4-5-25-12-21(18)32-23;1-14-6-17(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/h4-8,10-12H,9H2,1-3H3,(H,28,29);4-9,11-12,27H,10,13H2,1-3H3
InChIKeyVWXMOGLBEXJLEK-UHFFFAOYSA-N
MW883.02 g/mol
LogP9.41
Rot. Bonds14

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

1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid (PubChem CID 123492185) has the molecular formula C48H42N4O9S2 and a molecular weight of 883.02 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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid
PubChem CID123492185
Molecular FormulaC48H42N4O9S2
Molecular Weight883.02 g/mol
Exact Mass882.24
IUPAC Name1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid
SMILESCOc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC.COc1cc(C(=O)Cc2cc(CO)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C24H20N2O5S.C24H22N2O4S/c1-13-6-15(11-20(30-2)22(13)31-3)19(27)9-14-7-16(10-17(8-14)24(28)29)23-26-18-4-5-25-12-21(18)32-23;1-14-6-17(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/h4-8,10-12H,9H2,1-3H3,(H,28,29);4-9,11-12,27H,10,13H2,1-3H3
InChIKeyVWXMOGLBEXJLEK-UHFFFAOYSA-N
XLogP9.41
TPSA180.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,4-Dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid
CID 58067362
Methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 58067363
1-(3,4-Dimethoxy-5-methylphenyl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
CID 58067405
1-(3,4-Dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone
CID 58067450
Methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 58813097
2-[3-[(Dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 60140402
3-[2-(3,4-Dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid;methyl 3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
CID 123997875
Methyl 3-amino-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
CID 157526777
3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;N-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 158169462
5-(5-Acetylthiophen-2-yl)-2-hydroxy-3-methoxybenzaldehyde;2-hydroxy-3-methoxy-5-(2-methoxy-1,3-thiazol-5-yl)benzaldehyde;2-hydroxy-3-methoxy-5-pyridin-2-ylbenzaldehyde;2-hydroxy-3-methoxy-5-(2-pyridin-2-ylethynyl)benzaldehyde;2-hydroxy-3-methoxy-5-(2-thiophen-2-ylethynyl)benzaldehyde;2-hydroxy-5-(2-pyridin-2-ylethynyl)benzaldehyde;methane
CID 158377303
3-[(Dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)aniline;2-[3-[(dimethylamino)methyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 159023373
N-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 159172251

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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid?
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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid (CID 123492185) is 1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid.
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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid?
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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid is COc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC.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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid?
The InChIKey is VWXMOGLBEXJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S.C24H22N2O4S/c1-13-6-15(11-20(30-2)22(13)31-3)19(27)9-14-7-16(10-17(8-14)24(28)29)23-26-18-4-5-25-12-21(18)32-23;1-14-6-17(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/h4-8,10-12H,9H2,1-3H3,(H,28,29);4-9,11-12,27H,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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid?
1-(3,4-dimethoxy-5-methylphenyl)-2-[3-(hydroxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanone;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid has a molecular weight of 883.02 g/mol, XLogP of 9.41, 14 rotatable bonds, 2 hydrogen bond donors, and 14 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;3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 123492185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).