2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H9N3O4S — CID 63630342

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)c3cccnc3C2=O)sc1C(=O)O
InChIInChI=1S/C13H9N3O4S/c1-6-10(13(19)20)21-8(15-6)5-16-11(17)7-3-2-4-14-9(7)12(16)18/h2-4H,5H2,1H3,(H,19,20)
InChIKeyHOVPQEHDPWHKMC-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.34
Rot. Bonds3

About 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63630342) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63630342
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)c3cccnc3C2=O)sc1C(=O)O
InChIInChI=1S/C13H9N3O4S/c1-6-10(13(19)20)21-8(15-6)5-16-11(17)7-3-2-4-14-9(7)12(16)18/h2-4H,5H2,1H3,(H,19,20)
InChIKeyHOVPQEHDPWHKMC-UHFFFAOYSA-N
XLogP1.34
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628149
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103499639
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103979306
6-(hydroxymethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 2133484
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629822
6-[[4-(aminomethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 60998117
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
6-(4-hydroxy-2-methylbutyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 66106725
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid
CID 104683031
6-(3-hydroxypropyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 61206961
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63630342) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CN2C(=O)c3cccnc3C2=O)sc1C(=O)O.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HOVPQEHDPWHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-6-10(13(19)20)21-8(15-6)5-16-11(17)7-3-2-4-14-9(7)12(16)18/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).