3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid

C10H12F3N3O3S — CID 79795472

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-3-4-5-6(20-16-15-5)7(17)14-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyMFSBTUDSEXARRS-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.63
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid (PubChem CID 79795472) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid
PubChem CID79795472
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-3-4-5-6(20-16-15-5)7(17)14-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyMFSBTUDSEXARRS-UHFFFAOYSA-N
XLogP1.63
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid (CID 79795472) is 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid is CCCc1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is MFSBTUDSEXARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-3-4-5-6(20-16-15-5)7(17)14-9(2,8(18)19)10(11,12)13/h3-4H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79795472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).