5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid

C26H22N2O5S — CID 141191052

IUPAC5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(CN2Cc3nc(-c4ccc5ccccc5c4)sc3C(=O)C2C(=O)O)c(OC)c1
InChIInChI=1S/C26H22N2O5S/c1-32-19-10-9-18(21(12-19)33-2)13-28-14-20-24(23(29)22(28)26(30)31)34-25(27-20)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,22H,13-14H2,1-2H3,(H,30,31)
InChIKeyMFORXTHCYYNXIF-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.63
Rot. Bonds6

About 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid

5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 141191052) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
PubChem CID141191052
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(CN2Cc3nc(-c4ccc5ccccc5c4)sc3C(=O)C2C(=O)O)c(OC)c1
InChIInChI=1S/C26H22N2O5S/c1-32-19-10-9-18(21(12-19)33-2)13-28-14-20-24(23(29)22(28)26(30)31)34-25(27-20)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,22H,13-14H2,1-2H3,(H,30,31)
InChIKeyMFORXTHCYYNXIF-UHFFFAOYSA-N
XLogP4.63
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
CID 141191020
ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68630411
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
(5R)-4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
CID 96576993
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-phenylacetamide
CID 91635293
ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 167430782
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 94073209

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid (CID 141191052) is 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(CN2Cc3nc(-c4ccc5ccccc5c4)sc3C(=O)C2C(=O)O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is MFORXTHCYYNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-32-19-10-9-18(21(12-19)33-2)13-28-14-20-24(23(29)22(28)26(30)31)34-25(27-20)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,22H,13-14H2,1-2H3,(H,30,31).
What are the key properties of 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 474.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 141191052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).