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

C12H12N4O3S2 — CID 21232581

IUPAC4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(N)s1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-7(3-5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyWRVFFHQVCRCFCY-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.94
Rot. Bonds5

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

4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 21232581) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
PubChem CID21232581
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(N)s1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-7(3-5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19)
InChIKeyWRVFFHQVCRCFCY-UHFFFAOYSA-N
XLogP1.94
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]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

Related Compounds

(2S)-N-(4-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2458536
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21234130
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 30580924
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 51480183
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7760118
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16524244
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
CID 9160750

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 21232581) is 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nnc(N)s1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is WRVFFHQVCRCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-6(20-12-16-15-11(13)21-12)9(17)14-8-4-2-7(3-5-8)10(18)19/h2-6H,1H3,(H2,13,15)(H,14,17)(H,18,19).
What are the key properties of 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 324.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 21232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).