5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid

C15H16FN3O3S — CID 91953000

IUPAC5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid
SMILESCCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1
InChIInChI=1S/C15H16FN3O3S/c1-2-13-18-19-15(23-13)17-12(20)7-9(8-14(21)22)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,21,22)(H,17,19,20)
InChIKeyITEUVCDPJCFEHC-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.83
Rot. Bonds7

About 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid

5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid (PubChem CID 91953000) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid
PubChem CID91953000
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid
SMILESCCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1
InChIInChI=1S/C15H16FN3O3S/c1-2-13-18-19-15(23-13)17-12(20)7-9(8-14(21)22)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,21,22)(H,17,19,20)
InChIKeyITEUVCDPJCFEHC-UHFFFAOYSA-N
XLogP2.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid (CID 91953000) is 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid is CCc1nnc(NC(=O)CC(CC(=O)O)c2ccccc2F)s1.
What is the InChIKey of 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is ITEUVCDPJCFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-2-13-18-19-15(23-13)17-12(20)7-9(8-14(21)22)10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,21,22)(H,17,19,20).
What are the key properties of 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid?
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 91953000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).