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

C11H11N3O2S — CID 65209135

IUPAC3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid
SMILESCc1nnc(NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H11N3O2S/c1-7-13-14-11(17-7)12-6-8-3-2-4-9(5-8)10(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyQBZGEDHBDVJAPV-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.16
Rot. Bonds4

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

3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 65209135) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid
PubChem CID65209135
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid
SMILESCc1nnc(NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H11N3O2S/c1-7-13-14-11(17-7)12-6-8-3-2-4-9(5-8)10(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyQBZGEDHBDVJAPV-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid (CID 65209135) is 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid is Cc1nnc(NCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid?
The InChIKey is QBZGEDHBDVJAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-13-14-11(17-7)12-6-8-3-2-4-9(5-8)10(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid?
3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 249.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 65209135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).