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

C22H32N2O5S2 — CID 66857738

IUPAC2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C22H32N2O5S2/c1-21(2,3)9-10-22(7-4-8-22)17(25)6-5-15-13-29-20(28)24(15)11-12-30-19-23-16(14-31-19)18(26)27/h5-6,14-15,17,25H,4,7-13H2,1-3H3,(H,26,27)/b6-5+/t15-,17+/m0/s1
InChIKeyJSUUDWPORGQXHO-QRBHQTINSA-N
MW468.64 g/mol
LogP4.67
Rot. Bonds10

About 2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66857738) has the molecular formula C22H32N2O5S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66857738
Molecular FormulaC22H32N2O5S2
Molecular Weight468.64 g/mol
Exact Mass468.18
IUPAC Name2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C22H32N2O5S2/c1-21(2,3)9-10-22(7-4-8-22)17(25)6-5-15-13-29-20(28)24(15)11-12-30-19-23-16(14-31-19)18(26)27/h5-6,14-15,17,25H,4,7-13H2,1-3H3,(H,26,27)/b6-5+/t15-,17+/m0/s1
InChIKeyJSUUDWPORGQXHO-QRBHQTINSA-N
XLogP4.67
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.67
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-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 66857738) is 2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)CCC1([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-[1-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JSUUDWPORGQXHO-QRBHQTINSA-N. The full InChI is InChI=1S/C22H32N2O5S2/c1-21(2,3)9-10-22(7-4-8-22)17(25)6-5-15-13-29-20(28)24(15)11-12-30-19-23-16(14-31-19)18(26)27/h5-6,14-15,17,25H,4,7-13H2,1-3H3,(H,26,27)/b6-5+/t15-,17+/m0/s1.
What are the key properties of 2-[2-[(4S)-4-[(E,3R)-3-[1-(3,3-dimethylbutyl)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-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 468.64 g/mol, XLogP of 4.67, 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,3R)-3-[1-(3,3-dimethylbutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66857738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).