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

C19H28N2O5S2 — CID 66857988

IUPAC2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H28N2O5S2/c1-3-4-5-8-19(2,25)9-6-7-14-12-26-18(24)21(14)10-11-27-17-20-15(13-28-17)16(22)23/h6-7,13-14,25H,3-5,8-12H2,1-2H3,(H,22,23)/b7-6+/t14-,19?/m0/s1
InChIKeyWSOCKOXJPAJUMP-UXKPEMIOSA-N
MW428.58 g/mol
LogP4.03
Rot. Bonds12

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

2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66857988) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66857988
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H28N2O5S2/c1-3-4-5-8-19(2,25)9-6-7-14-12-26-18(24)21(14)10-11-27-17-20-15(13-28-17)16(22)23/h6-7,13-14,25H,3-5,8-12H2,1-2H3,(H,22,23)/b7-6+/t14-,19?/m0/s1
InChIKeyWSOCKOXJPAJUMP-UXKPEMIOSA-N
XLogP4.03
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-hydroxy-4-methylnon-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)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 66857988) is 2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-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)-4-hydroxy-4-methylnon-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)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCC(C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WSOCKOXJPAJUMP-UXKPEMIOSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-3-4-5-8-19(2,25)9-6-7-14-12-26-18(24)21(14)10-11-27-17-20-15(13-28-17)16(22)23/h6-7,13-14,25H,3-5,8-12H2,1-2H3,(H,22,23)/b7-6+/t14-,19?/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E)-4-hydroxy-4-methylnon-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 4.03, 12 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)-4-hydroxy-4-methylnon-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66857988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).