4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

C19H24FNO4S2 — CID 10001791

IUPAC4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIInChI=1S/C19H24FNO4S2/c20-15-4-1-3-14(11-15)12-17(22)7-6-16-13-27-19(25)21(16)8-10-26-9-2-5-18(23)24/h1,3-4,6-7,11,16-17,22H,2,5,8-10,12-13H2,(H,23,24)/b7-6+/t16-,17+/m0/s1
InChIKeyQVVZCHHQLGNDIY-YMPXZSTISA-N
MW413.54 g/mol
LogP3.42
Rot. Bonds11

About 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 10001791) has the molecular formula C19H24FNO4S2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID10001791
Molecular FormulaC19H24FNO4S2
Molecular Weight413.54 g/mol
Exact Mass413.11
IUPAC Name4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIInChI=1S/C19H24FNO4S2/c20-15-4-1-3-14(11-15)12-17(22)7-6-16-13-27-19(25)21(16)8-10-26-9-2-5-18(23)24/h1,3-4,6-7,11,16-17,22H,2,5,8-10,12-13H2,(H,23,24)/b7-6+/t16-,17+/m0/s1
InChIKeyQVVZCHHQLGNDIY-YMPXZSTISA-N
XLogP3.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 10001791) is 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1.
What is the InChIKey of 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is QVVZCHHQLGNDIY-YMPXZSTISA-N. The full InChI is InChI=1S/C19H24FNO4S2/c20-15-4-1-3-14(11-15)12-17(22)7-6-16-13-27-19(25)21(16)8-10-26-9-2-5-18(23)24/h1,3-4,6-7,11,16-17,22H,2,5,8-10,12-13H2,(H,23,24)/b7-6+/t16-,17+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 413.54 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10001791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).