[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate

C12H8F3N3O3S — CID 3387363

IUPAC[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F3N3O3S/c1-6(19)21-8-5-3-2-4-7(8)9(20)16-11-18-17-10(22-11)12(13,14)15/h2-5H,1H3,(H,16,18,20)
InChIKeyOVUACXWXACUTTG-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.73
Rot. Bonds3

About [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate

[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 3387363) has the molecular formula C12H8F3N3O3S and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID3387363
Molecular FormulaC12H8F3N3O3S
Molecular Weight331.28 g/mol
Exact Mass331.02
IUPAC Name[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F3N3O3S/c1-6(19)21-8-5-3-2-4-7(8)9(20)16-11-18-17-10(22-11)12(13,14)15/h2-5H,1H3,(H,16,18,20)
InChIKeyOVUACXWXACUTTG-UHFFFAOYSA-N
XLogP2.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate (CID 3387363) is [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is OVUACXWXACUTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3S/c1-6(19)21-8-5-3-2-4-7(8)9(20)16-11-18-17-10(22-11)12(13,14)15/h2-5H,1H3,(H,16,18,20).
What are the key properties of [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 331.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 3387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).