2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid

C12H8F3N3O3S — CID 56763115

IUPAC2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F3N3O3S/c13-12(14,15)10-17-18-11(22-10)16-8(19)5-6-3-1-2-4-7(6)9(20)21/h1-4H,5H2,(H,20,21)(H,16,18,19)
InChIKeyBLOCRPQQHVQAQQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid

2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (PubChem CID 56763115) has the molecular formula C12H8F3N3O3S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
PubChem CID56763115
Molecular FormulaC12H8F3N3O3S
Molecular Weight331.28 g/mol
Exact Mass331.02
IUPAC Name2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F3N3O3S/c13-12(14,15)10-17-18-11(22-10)16-8(19)5-6-3-1-2-4-7(6)9(20)21/h1-4H,5H2,(H,20,21)(H,16,18,19)
InChIKeyBLOCRPQQHVQAQQ-UHFFFAOYSA-N
XLogP2.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (CID 56763115) is 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The InChIKey is BLOCRPQQHVQAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3S/c13-12(14,15)10-17-18-11(22-10)16-8(19)5-6-3-1-2-4-7(6)9(20)21/h1-4H,5H2,(H,20,21)(H,16,18,19).
What are the key properties of 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56763115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).