5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

C11H13N3O3S — CID 65270189

IUPAC5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1nsc(NCc2cc(C(=O)O)c(C)o2)n1
InChIInChI=1S/C11H13N3O3S/c1-3-9-13-11(18-14-9)12-5-7-4-8(10(15)16)6(2)17-7/h4H,3,5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOPEBZSNREGWTJF-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.31
Rot. Bonds5

About 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 65270189) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID65270189
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1nsc(NCc2cc(C(=O)O)c(C)o2)n1
InChIInChI=1S/C11H13N3O3S/c1-3-9-13-11(18-14-9)12-5-7-4-8(10(15)16)6(2)17-7/h4H,3,5H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOPEBZSNREGWTJF-UHFFFAOYSA-N
XLogP2.31
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 65270189) is 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCc1nsc(NCc2cc(C(=O)O)c(C)o2)n1.
What is the InChIKey of 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OPEBZSNREGWTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-9-13-11(18-14-9)12-5-7-4-8(10(15)16)6(2)17-7/h4H,3,5H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 65270189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).