2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C10H8N2O4S — CID 63628149

IUPAC2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C=CC2=O)sc1C(=O)O
InChIInChI=1S/C10H8N2O4S/c1-5-9(10(15)16)17-6(11-5)4-12-7(13)2-3-8(12)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyNAMGIURCXKISSO-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.57
Rot. Bonds3

About 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628149) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628149
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C=CC2=O)sc1C(=O)O
InChIInChI=1S/C10H8N2O4S/c1-5-9(10(15)16)17-6(11-5)4-12-7(13)2-3-8(12)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyNAMGIURCXKISSO-UHFFFAOYSA-N
XLogP0.57
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630342
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
2-(2,3-dihydroindol-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82124117
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 62795474
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160879
4-methyl-2-[2-(2-methyl-6-oxo-1-pyridinyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82177422
4-methyl-2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502517
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160777

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628149) is 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CN2C(=O)C=CC2=O)sc1C(=O)O.
What is the InChIKey of 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NAMGIURCXKISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-5-9(10(15)16)17-6(11-5)4-12-7(13)2-3-8(12)14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrol-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).