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

C10H8N2O2S — CID 66998022

IUPAC4-benzyl-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1Cc1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-10(14)9-8(11-15-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyPQOMATMKDSZXSP-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.83
Rot. Bonds3

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

4-benzyl-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 66998022) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID66998022
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name4-benzyl-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1Cc1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-10(14)9-8(11-15-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyPQOMATMKDSZXSP-UHFFFAOYSA-N
XLogP1.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-2H-triazole-4-carboxylic acid
CID 68584673
4-benzyl-1,2,5-thiadiazole-3-sulfonyl chloride
CID 87307661
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098907
3-benzyl-1,2-thiazol-4-ol
CID 10176483
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
CID 68770228
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
3-benzyl-8-hydroxyimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117252385
2,5-bis(4-benzylphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 166805666
5-benzyl-4-phenyl-1H-pyrazole-3-carboxylic acid
CID 64592799
phenyl(113C)methylbenzene
CID 11194569
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid (CID 66998022) is 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid is O=C(O)c1nsnc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is PQOMATMKDSZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-10(14)9-8(11-15-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14).
What are the key properties of 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid?
4-benzyl-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 66998022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).