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

C24H20N2O5S — CID 58067362

IUPAC3-[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
InChIInChI=1S/C24H20N2O5S/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/h4-8,10-12H,9H2,1-3H3,(H,28,29)
InChIKeyIXRRADHDYSEDOB-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.81
Rot. Bonds7

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

3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid (PubChem CID 58067362) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 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.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxy-5-methylphenyl)-2-oxoethyl]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoic acid
PubChem CID58067362
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-[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
InChIInChI=1S/C24H20N2O5S/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/h4-8,10-12H,9H2,1-3H3,(H,28,29)
InChIKeyIXRRADHDYSEDOB-UHFFFAOYSA-N
XLogP4.81
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 58067362) is 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 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 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.
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?
The InChIKey is IXRRADHDYSEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/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/h4-8,10-12H,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?
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 448.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58067362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).