3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid

C12H12N4O3S — CID 65215877

IUPAC3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCC(=O)O)C(=O)c1cnns1
InChIInChI=1S/C12H12N4O3S/c13-8-3-1-2-4-9(8)16(6-5-11(17)18)12(19)10-7-14-15-20-10/h1-4,7H,5-6,13H2,(H,17,18)
InChIKeyYHTDGOJWVSICRI-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.24
Rot. Bonds5

About 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid

3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid (PubChem CID 65215877) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid
PubChem CID65215877
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCC(=O)O)C(=O)c1cnns1
InChIInChI=1S/C12H12N4O3S/c13-8-3-1-2-4-9(8)16(6-5-11(17)18)12(19)10-7-14-15-20-10/h1-4,7H,5-6,13H2,(H,17,18)
InChIKeyYHTDGOJWVSICRI-UHFFFAOYSA-N
XLogP1.24
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-N-(1,2-oxazole-3-carbonyl)anilino]propanoic acid
CID 63118482
3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 63118555
N-(2-aminophenyl)-N-propylbenzamide
CID 63230394
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
CID 114873529
3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
CID 103017880
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
CID 63118452
3-[2-amino-N-(oxolane-3-carbonyl)anilino]propanoic acid
CID 63118458
3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
CID 63118484
N-(2-aminophenyl)-4,5-dimethyl-N-propylthiophene-2-carboxamide
CID 65237112
3-[2-fluoro-N-(pyridine-4-carbonyl)anilino]propanoic acid
CID 82321705
2-(2-amino-N-(4-bromobenzoyl)anilino)acetic acid
CID 63118172

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid (CID 65215877) is 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid is Nc1ccccc1N(CCC(=O)O)C(=O)c1cnns1.
What is the InChIKey of 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid?
The InChIKey is YHTDGOJWVSICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-8-3-1-2-4-9(8)16(6-5-11(17)18)12(19)10-7-14-15-20-10/h1-4,7H,5-6,13H2,(H,17,18).
What are the key properties of 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid?
3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 65215877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).