4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone

C9H10N4O3S2 — CID 91578919

IUPAC4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone
SMILESCC(=O)c1snnc1C.Cc1nnsc1C(=O)O
InChIInChI=1S/C5H6N2OS.C4H4N2O2S/c1-3-5(4(2)8)9-7-6-3;1-2-3(4(7)8)9-6-5-2/h1-2H3;1H3,(H,7,8)
InChIKeyPHUFYGUJDXQTPW-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.59
Rot. Bonds2

About 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone

4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone (PubChem CID 91578919) has the molecular formula C9H10N4O3S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone
PubChem CID91578919
Molecular FormulaC9H10N4O3S2
Molecular Weight286.34 g/mol
Exact Mass286.02
IUPAC Name4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone
SMILESCC(=O)c1snnc1C.Cc1nnsc1C(=O)O
InChIInChI=1S/C5H6N2OS.C4H4N2O2S/c1-3-5(4(2)8)9-7-6-3;1-2-3(4(7)8)9-6-5-2/h1-2H3;1H3,(H,7,8)
InChIKeyPHUFYGUJDXQTPW-UHFFFAOYSA-N
XLogP1.59
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone?
The IUPAC name of 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone (CID 91578919) is 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone?
The canonical SMILES for 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone is CC(=O)c1snnc1C.Cc1nnsc1C(=O)O.
What is the InChIKey of 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone?
The InChIKey is PHUFYGUJDXQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.C4H4N2O2S/c1-3-5(4(2)8)9-7-6-3;1-2-3(4(7)8)9-6-5-2/h1-2H3;1H3,(H,7,8).
What are the key properties of 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone?
4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone has a molecular weight of 286.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 91578919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).