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

C7H6N4O4S — CID 107409527

IUPAC2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cn2c(=O)[nH][nH]c2=O)n1
InChIInChI=1S/C7H6N4O4S/c12-5(13)3-2-16-4(8-3)1-11-6(14)9-10-7(11)15/h2H,1H2,(H,9,14)(H,10,15)(H,12,13)
InChIKeyMMOSMTSQMUVMDK-UHFFFAOYSA-N
MW242.22 g/mol
LogP-0.93
Rot. Bonds3

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

2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 107409527) has the molecular formula C7H6N4O4S and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID107409527
Molecular FormulaC7H6N4O4S
Molecular Weight242.22 g/mol
Exact Mass242.01
IUPAC Name2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cn2c(=O)[nH][nH]c2=O)n1
InChIInChI=1S/C7H6N4O4S/c12-5(13)3-2-16-4(8-3)1-11-6(14)9-10-7(11)15/h2H,1H2,(H,9,14)(H,10,15)(H,12,13)
InChIKeyMMOSMTSQMUVMDK-UHFFFAOYSA-N
XLogP-0.93
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
2-[(2-oxo-1,3-thiazol-3-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 131001151
2-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372883
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
2-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372505
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39157836
2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 39148106
2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372831
2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39148045
2-[[5-(6,13-diethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54252986

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 107409527) is 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cn2c(=O)[nH][nH]c2=O)n1.
What is the InChIKey of 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MMOSMTSQMUVMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4S/c12-5(13)3-2-16-4(8-3)1-11-6(14)9-10-7(11)15/h2H,1H2,(H,9,14)(H,10,15)(H,12,13).
What are the key properties of 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107409527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).