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

C19H28N2O5S2 — CID 59554824

IUPAC2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H28N2O5S2/c1-4-5-8-19(2,3)15(22)7-6-13-11-26-18(25)21(13)9-10-27-17-20-14(12-28-17)16(23)24/h6-7,12-13,15,22H,4-5,8-11H2,1-3H3,(H,23,24)/b7-6+/t13-,15+/m0/s1
InChIKeyVRUZHKLMXAKPBL-RPWHMATFSA-N
MW428.58 g/mol
LogP3.89
Rot. Bonds11

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

2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59554824) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-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-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59554824
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H28N2O5S2/c1-4-5-8-19(2,3)15(22)7-6-13-11-26-18(25)21(13)9-10-27-17-20-14(12-28-17)16(23)24/h6-7,12-13,15,22H,4-5,8-11H2,1-3H3,(H,23,24)/b7-6+/t13-,15+/m0/s1
InChIKeyVRUZHKLMXAKPBL-RPWHMATFSA-N
XLogP3.89
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.89
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,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-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-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 59554824) is 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-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-4,4-dimethyloct-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-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VRUZHKLMXAKPBL-RPWHMATFSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-4-5-8-19(2,3)15(22)7-6-13-11-26-18(25)21(13)9-10-27-17-20-14(12-28-17)16(23)24/h6-7,12-13,15,22H,4-5,8-11H2,1-3H3,(H,23,24)/b7-6+/t13-,15+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 428.58 g/mol, XLogP of 3.89, 11 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,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59554824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).