3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid

C12H8ClF3N2O2S — CID 114450457

IUPAC3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8ClF3N2O2S/c13-7-3-1-6(2-4-7)5-8(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,8H,5H2,(H,19,20)
InChIKeyQCNRTTNDKGAYKY-UHFFFAOYSA-N
MW336.72 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid

3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 114450457) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID114450457
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Name3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8ClF3N2O2S/c13-7-3-1-6(2-4-7)5-8(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,8H,5H2,(H,19,20)
InChIKeyQCNRTTNDKGAYKY-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid (CID 114450457) is 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is QCNRTTNDKGAYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c13-7-3-1-6(2-4-7)5-8(10(19)20)9-17-18-11(21-9)12(14,15)16/h1-4,8H,5H2,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 336.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 114450457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).