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

C49H42N4O10S2 — CID 123997875

IUPAC3-[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
SMILESCOC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C25H22N2O5S.C24H20N2O5S/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;1-13-6-15(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/h5-9,11-13H,10H2,1-4H3;4-8,10-12H,9H2,1-3H3,(H,28,29)
InChIKeyUYXMWWZVDCDOFX-UHFFFAOYSA-N
MW911.03 g/mol
LogP9.70
Rot. Bonds14

About 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

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 (PubChem CID 123997875) has the molecular formula C49H42N4O10S2 and a molecular weight of 911.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123997875
Molecular FormulaC49H42N4O10S2
Molecular Weight911.03 g/mol
Exact Mass910.23
IUPAC Name3-[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
SMILESCOC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC
InChIInChI=1S/C25H22N2O5S.C24H20N2O5S/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;1-13-6-15(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/h5-9,11-13H,10H2,1-4H3;4-8,10-12H,9H2,1-3H3,(H,28,29)
InChIKeyUYXMWWZVDCDOFX-UHFFFAOYSA-N
XLogP9.70
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

3-(Thiazolo[5,4-c]pyridin-2-yl)-5-(3,4,5-trimethoxybenzamido)benzoic acid
CID 16117588
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
1-(1,3-Benzodioxol-5-yl)-3-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]propan-2-one
CID 60140422
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
1-tert-butyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;bis(1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene);4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone
CID 157342479
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(CC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1.COc1cc(C(=O)Cc2cc(C(=O)O)cc(-c3nc4ccncc4s3)c2)cc(C)c1OC.
What is the InChIKey of 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?
The InChIKey is UYXMWWZVDCDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S.C24H20N2O5S/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;1-13-6-15(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/h5-9,11-13H,10H2,1-4H3;4-8,10-12H,9H2,1-3H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 911.03 g/mol, XLogP of 9.70, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123997875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).