4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

C22H31NO4S2 — CID 10048720

IUPAC4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C22H31NO4S2/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-29-22(27)23(19)11-13-28-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1
InChIKeyQRVTYTUOOOVOOR-ILXKITPQSA-N
MW437.63 g/mol
LogP4.23
Rot. Bonds13

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

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 10048720) has the molecular formula C22H31NO4S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID10048720
Molecular FormulaC22H31NO4S2
Molecular Weight437.63 g/mol
Exact Mass437.17
IUPAC Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C22H31NO4S2/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-29-22(27)23(19)11-13-28-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1
InChIKeyQRVTYTUOOOVOOR-ILXKITPQSA-N
XLogP4.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.23
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)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 10048720) is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is QRVTYTUOOOVOOR-ILXKITPQSA-N. The full InChI is InChI=1S/C22H31NO4S2/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-29-22(27)23(19)11-13-28-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 437.63 g/mol, XLogP of 4.23, 13 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)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10048720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).