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

C24H34N2O5S2 — CID 11156167

IUPAC2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1
InChIInChI=1S/C24H34N2O5S2/c27-20(24(10-4-11-24)12-9-17-5-2-1-3-6-17)8-7-18-15-31-23(30)26(18)13-14-32-22-25-19(16-33-22)21(28)29/h7-8,16-18,20,27H,1-6,9-15H2,(H,28,29)/b8-7+/t18-,20+/m0/s1
InChIKeyXOUGGWXXKDCLTN-QWCIBIBSSA-N
MW494.68 g/mol
LogP5.20
Rot. Bonds11

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

2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11156167) has the molecular formula C24H34N2O5S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11156167
Molecular FormulaC24H34N2O5S2
Molecular Weight494.68 g/mol
Exact Mass494.19
IUPAC Name2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1
InChIInChI=1S/C24H34N2O5S2/c27-20(24(10-4-11-24)12-9-17-5-2-1-3-6-17)8-7-18-15-31-23(30)26(18)13-14-32-22-25-19(16-33-22)21(28)29/h7-8,16-18,20,27H,1-6,9-15H2,(H,28,29)/b8-7+/t18-,20+/m0/s1
InChIKeyXOUGGWXXKDCLTN-QWCIBIBSSA-N
XLogP5.20
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 11156167) is 2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1.
What is the InChIKey of 2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XOUGGWXXKDCLTN-QWCIBIBSSA-N. The full InChI is InChI=1S/C24H34N2O5S2/c27-20(24(10-4-11-24)12-9-17-5-2-1-3-6-17)8-7-18-15-31-23(30)26(18)13-14-32-22-25-19(16-33-22)21(28)29/h7-8,16-18,20,27H,1-6,9-15H2,(H,28,29)/b8-7+/t18-,20+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-4-[(E,3R)-3-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 494.68 g/mol, XLogP of 5.20, 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-[1-(2-cyclohexylethyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11156167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).