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

C14H10N4O2S — CID 4902163

IUPAC2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C14H10N4O2S/c19-13(20)10-5-1-2-6-11(10)16-14-18-17-12(21-14)9-4-3-7-15-8-9/h1-8H,(H,16,18)(H,19,20)
InChIKeyBTYXMZWUKAFCMS-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.04
Rot. Bonds4

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

2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid (PubChem CID 4902163) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
PubChem CID4902163
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C14H10N4O2S/c19-13(20)10-5-1-2-6-11(10)16-14-18-17-12(21-14)9-4-3-7-15-8-9/h1-8H,(H,16,18)(H,19,20)
InChIKeyBTYXMZWUKAFCMS-UHFFFAOYSA-N
XLogP3.04
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid (CID 4902163) is 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1nnc(-c2cccnc2)s1.
What is the InChIKey of 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
The InChIKey is BTYXMZWUKAFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c19-13(20)10-5-1-2-6-11(10)16-14-18-17-12(21-14)9-4-3-7-15-8-9/h1-8H,(H,16,18)(H,19,20).
What are the key properties of 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid?
2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid has a molecular weight of 298.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 4902163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).