4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C15H14FN3O4S — CID 7488009

IUPAC4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCC(=O)/C(Sc1nnc(CNC(=O)c2ccc(F)cc2)o1)=C(\C)O
InChIInChI=1S/C15H14FN3O4S/c1-8(20)13(9(2)21)24-15-19-18-12(23-15)7-17-14(22)10-3-5-11(16)6-4-10/h3-6,20H,7H2,1-2H3,(H,17,22)/b13-8-
InChIKeyVFNNMPNZLJTOTJ-JYRVWZFOSA-N
MW351.36 g/mol
LogP2.61
Rot. Bonds6

About 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7488009) has the molecular formula C15H14FN3O4S and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7488009
Molecular FormulaC15H14FN3O4S
Molecular Weight351.36 g/mol
Exact Mass351.07
IUPAC Name4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCC(=O)/C(Sc1nnc(CNC(=O)c2ccc(F)cc2)o1)=C(\C)O
InChIInChI=1S/C15H14FN3O4S/c1-8(20)13(9(2)21)24-15-19-18-12(23-15)7-17-14(22)10-3-5-11(16)6-4-10/h3-6,20H,7H2,1-2H3,(H,17,22)/b13-8-
InChIKeyVFNNMPNZLJTOTJ-JYRVWZFOSA-N
XLogP2.61
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7205279
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
4-fluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502338
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
4-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562088
4-fluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205274
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502147
N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-4-fluorobenzamide
CID 110714768
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502145

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7488009) is 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is CC(=O)/C(Sc1nnc(CNC(=O)c2ccc(F)cc2)o1)=C(\C)O.
What is the InChIKey of 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is VFNNMPNZLJTOTJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H14FN3O4S/c1-8(20)13(9(2)21)24-15-19-18-12(23-15)7-17-14(22)10-3-5-11(16)6-4-10/h3-6,20H,7H2,1-2H3,(H,17,22)/b13-8-.
What are the key properties of 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 351.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7488009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).