2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O3S — CID 107642543

IUPAC2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nnc(NC(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-2-5-14-15-7(20-5)13-8(19)16(3-6(17)18)4-9(10,11)12/h2-4H2,1H3,(H,17,18)(H,13,15,19)
InChIKeyOVHZUNIWNWQDOC-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.58
Rot. Bonds5

About 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107642543) has the molecular formula C9H11F3N4O3S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107642543
Molecular FormulaC9H11F3N4O3S
Molecular Weight312.27 g/mol
Exact Mass312.05
IUPAC Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1nnc(NC(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-2-5-14-15-7(20-5)13-8(19)16(3-6(17)18)4-9(10,11)12/h2-4H2,1H3,(H,17,18)(H,13,15,19)
InChIKeyOVHZUNIWNWQDOC-UHFFFAOYSA-N
XLogP1.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107642543) is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1nnc(NC(=O)N(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OVHZUNIWNWQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3S/c1-2-5-14-15-7(20-5)13-8(19)16(3-6(17)18)4-9(10,11)12/h2-4H2,1H3,(H,17,18)(H,13,15,19).
What are the key properties of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107642543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).