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

C20H18N2O6S — CID 141191020

IUPAC5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(CN2Cc3nc(-c4ccco4)sc3C(=O)C2C(=O)O)c(OC)c1
InChIInChI=1S/C20H18N2O6S/c1-26-12-6-5-11(15(8-12)27-2)9-22-10-13-18(17(23)16(22)20(24)25)29-19(21-13)14-4-3-7-28-14/h3-8,16H,9-10H2,1-2H3,(H,24,25)
InChIKeyOVZUPTWPNAOAHY-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.07
Rot. Bonds6

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

5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 141191020) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-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-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
PubChem CID141191020
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(CN2Cc3nc(-c4ccco4)sc3C(=O)C2C(=O)O)c(OC)c1
InChIInChI=1S/C20H18N2O6S/c1-26-12-6-5-11(15(8-12)27-2)9-22-10-13-18(17(23)16(22)20(24)25)29-19(21-13)14-4-3-7-28-14/h3-8,16H,9-10H2,1-2H3,(H,24,25)
InChIKeyOVZUPTWPNAOAHY-UHFFFAOYSA-N
XLogP3.07
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-naphthalen-2-yl-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid
CID 141191052
(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
2-(furan-2-yl)-7-methoxybenzo[f][1,3]benzothiazole-4,9-dione
CID 21184412
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568325
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
2-[(2R)-1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 95718709
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 37278092
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 167430782
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-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-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid (CID 141191020) is 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-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-(furan-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-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(CN2Cc3nc(-c4ccco4)sc3C(=O)C2C(=O)O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is OVZUPTWPNAOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-26-12-6-5-11(15(8-12)27-2)9-22-10-13-18(17(23)16(22)20(24)25)29-19(21-13)14-4-3-7-28-14/h3-8,16H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid?
5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 141191020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).