2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid

C13H13N3O3S — CID 114911796

IUPAC2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid
SMILESCC(CC(=O)Nc1cnns1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(17)15-11-8-14-16-20-11/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyXYYHKVTXOZIHRB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.91
Rot. Bonds5

About 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid

2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid (PubChem CID 114911796) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid
PubChem CID114911796
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid
SMILESCC(CC(=O)Nc1cnns1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(17)15-11-8-14-16-20-11/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyXYYHKVTXOZIHRB-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-phenyl-N-(thiadiazol-5-yl)propanamide
CID 99825156
(2R)-2-phenyl-N-(thiadiazol-5-yl)propanamide
CID 99825167
3,6-Dimethyl-2-(thiadiazol-5-ylcarbamoyl)benzoic acid
CID 113814778
2-(Thiadiazol-5-ylcarbamoyl)benzoic acid
CID 114911802
2-Phenyl-3-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 114913049
2-phenyl-N-(thiadiazol-5-yl)propanamide
CID 121517578
2-(4-tert-butylphenyl)-N-(thiadiazol-5-yl)acetamide
CID 166221854

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid (CID 114911796) is 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid is CC(CC(=O)Nc1cnns1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid?
The InChIKey is XYYHKVTXOZIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(17)15-11-8-14-16-20-11/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid?
2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-phenyl-4-(thiadiazol-5-ylamino)butanoic acid is sourced from PubChem (CID 114911796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).