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

C10H9N3O2S — CID 12509218

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccccc2C(=O)O)s1
InChIInChI=1S/C10H9N3O2S/c1-6-12-13-10(16-6)11-8-5-3-2-4-7(8)9(14)15/h2-5H,1H3,(H,11,13)(H,14,15)
InChIKeyKKEGXCCILSGHEW-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.29
Rot. Bonds3

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid (PubChem CID 12509218) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
PubChem CID12509218
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
SMILESCc1nnc(Nc2ccccc2C(=O)O)s1
InChIInChI=1S/C10H9N3O2S/c1-6-12-13-10(16-6)11-8-5-3-2-4-7(8)9(14)15/h2-5H,1H3,(H,11,13)(H,14,15)
InChIKeyKKEGXCCILSGHEW-UHFFFAOYSA-N
XLogP2.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid (CID 12509218) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid is Cc1nnc(Nc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The InChIKey is KKEGXCCILSGHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-6-12-13-10(16-6)11-8-5-3-2-4-7(8)9(14)15/h2-5H,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid has a molecular weight of 235.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 12509218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).