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

C12H10F3N3O2S — CID 122049499

IUPAC(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-8(9(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyDJMRDSXXCBPUMO-QMMMGPOBSA-N
MW317.29 g/mol
LogP2.66
Rot. Bonds5

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

(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 122049499) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID122049499
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-8(9(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyDJMRDSXXCBPUMO-QMMMGPOBSA-N
XLogP2.66
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 122049499) is (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is DJMRDSXXCBPUMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-8(9(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18)/t8-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 122049499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).