2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H28N2O6S2 — CID 11328569

IUPAC2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C20H28N2O6S2/c1-27-10-3-8-20(6-2-7-20)16(23)5-4-14-12-28-19(26)22(14)9-11-29-18-21-15(13-30-18)17(24)25/h4-5,13-14,16,23H,2-3,6-12H2,1H3,(H,24,25)/b5-4+/t14-,16+/m0/s1
InChIKeyFEYUNKQIAFSCKX-WIJLQKJISA-N
MW456.59 g/mol
LogP3.27
Rot. Bonds12

About 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11328569) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11328569
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C20H28N2O6S2/c1-27-10-3-8-20(6-2-7-20)16(23)5-4-14-12-28-19(26)22(14)9-11-29-18-21-15(13-30-18)17(24)25/h4-5,13-14,16,23H,2-3,6-12H2,1H3,(H,24,25)/b5-4+/t14-,16+/m0/s1
InChIKeyFEYUNKQIAFSCKX-WIJLQKJISA-N
XLogP3.27
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 11328569) is 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is COCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1.
What is the InChIKey of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FEYUNKQIAFSCKX-WIJLQKJISA-N. The full InChI is InChI=1S/C20H28N2O6S2/c1-27-10-3-8-20(6-2-7-20)16(23)5-4-14-12-28-19(26)22(14)9-11-29-18-21-15(13-30-18)17(24)25/h4-5,13-14,16,23H,2-3,6-12H2,1H3,(H,24,25)/b5-4+/t14-,16+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-3-[1-(3-methoxypropyl)cyclobutyl]prop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11328569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).