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

C21H29NO5S2 — CID 11743927

IUPAC4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO5S2/c1-27-14-17-5-2-4-16(12-17)13-19(23)8-7-18-15-29-21(26)22(18)9-11-28-10-3-6-20(24)25/h2,4-5,7-8,12,18-19,23H,3,6,9-11,13-15H2,1H3,(H,24,25)/b8-7+/t18-,19+/m0/s1
InChIKeyMVEMMBOSLWSLRW-YZPMEYCISA-N
MW439.60 g/mol
LogP3.43
Rot. Bonds13

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

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 11743927) has the molecular formula C21H29NO5S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID11743927
Molecular FormulaC21H29NO5S2
Molecular Weight439.60 g/mol
Exact Mass439.15
IUPAC Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO5S2/c1-27-14-17-5-2-4-16(12-17)13-19(23)8-7-18-15-29-21(26)22(18)9-11-28-10-3-6-20(24)25/h2,4-5,7-8,12,18-19,23H,3,6,9-11,13-15H2,1H3,(H,24,25)/b8-7+/t18-,19+/m0/s1
InChIKeyMVEMMBOSLWSLRW-YZPMEYCISA-N
XLogP3.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 11743927) is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is COCc1cccc(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-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is MVEMMBOSLWSLRW-YZPMEYCISA-N. The full InChI is InChI=1S/C21H29NO5S2/c1-27-14-17-5-2-4-16(12-17)13-19(23)8-7-18-15-29-21(26)22(18)9-11-28-10-3-6-20(24)25/h2,4-5,7-8,12,18-19,23H,3,6,9-11,13-15H2,1H3,(H,24,25)/b8-7+/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 439.60 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 11743927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).