4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid

C5H4N2O4S — CID 71756113

IUPAC4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid
SMILESCOC(=O)c1nsnc1C(=O)O
InChIInChI=1S/C5H4N2O4S/c1-11-5(10)3-2(4(8)9)6-12-7-3/h1H3,(H,8,9)
InChIKeyMFGBLEMSPVIAGK-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.02
Rot. Bonds2

About 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid

4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 71756113) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID71756113
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid
SMILESCOC(=O)c1nsnc1C(=O)O
InChIInChI=1S/C5H4N2O4S/c1-11-5(10)3-2(4(8)9)6-12-7-3/h1H3,(H,8,9)
InChIKeyMFGBLEMSPVIAGK-UHFFFAOYSA-N
XLogP0.02
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,5-Thiadiazole-3,4-dicarboxylic acid
CID 270016
4,5-dimethyl 1H-1,2,3-triazole-4,5-dicarboxylate
CID 593356
Potassium 4-carboxy-1,2,5-thiadiazole-3-carboxylate hydrate
CID 23664354
Methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
CID 10797022
Dimethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 11138142
Ethyl 4-formyl-1,2,5-thiadiazole-3-carboxylate
CID 13836645
5-Carboxy-4-ethoxycarbonyl-1,2,3-triazole
CID 12998518
4-Ethoxycarbonyl-1,2,5-oxadiazole-3-carboxylic acid
CID 12226730
4-(methoxycarbonyl)-1H-1,2,3-triazole-5-carboxylic acid
CID 12998517
4-Methyl-1,2,5-thiadiazole-3-carboxylic acid
CID 13451743
Diethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 17753402
5-(methoxycarbonyl)-2-methyl-2H-1,2,3-triazole-4-carboxylic acid
CID 67215220

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid (CID 71756113) is 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid is COC(=O)c1nsnc1C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is MFGBLEMSPVIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c1-11-5(10)3-2(4(8)9)6-12-7-3/h1H3,(H,8,9).
What are the key properties of 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid?
4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 188.16 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 71756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).