2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H30N2O5S2 — CID 66857975

IUPAC2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
InChIInChI=1S/C21H30N2O5S2/c1-21(27,12-15-6-3-2-4-7-15)9-5-8-16-13-28-20(26)23(16)10-11-29-19-22-17(14-30-19)18(24)25/h5,8,14-16,27H,2-4,6-7,9-13H2,1H3,(H,24,25)/b8-5+/t16-,21?/m0/s1
InChIKeyZJPPBOPPXGYNJO-PCEFODJASA-N
MW454.61 g/mol
LogP4.42
Rot. Bonds10

About 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66857975) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66857975
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Name2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
InChIInChI=1S/C21H30N2O5S2/c1-21(27,12-15-6-3-2-4-7-15)9-5-8-16-13-28-20(26)23(16)10-11-29-19-22-17(14-30-19)18(24)25/h5,8,14-16,27H,2-4,6-7,9-13H2,1H3,(H,24,25)/b8-5+/t16-,21?/m0/s1
InChIKeyZJPPBOPPXGYNJO-PCEFODJASA-N
XLogP4.42
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-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)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 66857975) is 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-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)-5-cyclohexyl-4-hydroxy-4-methylpent-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)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1.
What is the InChIKey of 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZJPPBOPPXGYNJO-PCEFODJASA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-21(27,12-15-6-3-2-4-7-15)9-5-8-16-13-28-20(26)23(16)10-11-29-19-22-17(14-30-19)18(24)25/h5,8,14-16,27H,2-4,6-7,9-13H2,1H3,(H,24,25)/b8-5+/t16-,21?/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 454.61 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66857975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).