3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid

C13H13N3O3S — CID 104501495

IUPAC3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2csnn2)cc1
InChIInChI=1S/C13H13N3O3S/c1-8(6-12(17)18)9-2-4-10(5-3-9)14-13(19)11-7-20-16-15-11/h2-5,7-8H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyUZERKNUHIFAIAY-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.37
Rot. Bonds5

About 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid

3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid (PubChem CID 104501495) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
PubChem CID104501495
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2csnn2)cc1
InChIInChI=1S/C13H13N3O3S/c1-8(6-12(17)18)9-2-4-10(5-3-9)14-13(19)11-7-20-16-15-11/h2-5,7-8H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyUZERKNUHIFAIAY-UHFFFAOYSA-N
XLogP2.37
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
CID 104501782
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
CID 104503034
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
N-(3-bromo-4-methylphenyl)thiadiazole-4-carboxamide
CID 61068672
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
4-[1-(thiadiazole-4-carbonylamino)ethyl]benzenesulfonyl chloride
CID 65214562

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid (CID 104501495) is 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)c2csnn2)cc1.
What is the InChIKey of 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid?
The InChIKey is UZERKNUHIFAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(6-12(17)18)9-2-4-10(5-3-9)14-13(19)11-7-20-16-15-11/h2-5,7-8H,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid?
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid is sourced from PubChem (CID 104501495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).