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

C22H32N2O5S2 — CID 66858036

IUPAC2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
InChIInChI=1S/C22H32N2O5S2/c1-15-18(9-6-10-22(2,28)13-16-7-4-3-5-8-16)24(21(27)29-15)11-12-30-20-23-17(14-31-20)19(25)26/h6,9,14-16,18,28H,3-5,7-8,10-13H2,1-2H3,(H,25,26)/b9-6+/t15-,18-,22?/m0/s1
InChIKeyVDUNEFVYKGXIEE-MOAPDNCFSA-N
MW468.64 g/mol
LogP4.81
Rot. Bonds10

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

2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66858036) has the molecular formula C22H32N2O5S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66858036
Molecular FormulaC22H32N2O5S2
Molecular Weight468.64 g/mol
Exact Mass468.18
IUPAC Name2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
InChIInChI=1S/C22H32N2O5S2/c1-15-18(9-6-10-22(2,28)13-16-7-4-3-5-8-16)24(21(27)29-15)11-12-30-20-23-17(14-31-20)19(25)26/h6,9,14-16,18,28H,3-5,7-8,10-13H2,1-2H3,(H,25,26)/b9-6+/t15-,18-,22?/m0/s1
InChIKeyVDUNEFVYKGXIEE-MOAPDNCFSA-N
XLogP4.81
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 ≤ 54.81
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,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 66858036) is 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1.
What is the InChIKey of 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VDUNEFVYKGXIEE-MOAPDNCFSA-N. The full InChI is InChI=1S/C22H32N2O5S2/c1-15-18(9-6-10-22(2,28)13-16-7-4-3-5-8-16)24(21(27)29-15)11-12-30-20-23-17(14-31-20)19(25)26/h6,9,14-16,18,28H,3-5,7-8,10-13H2,1-2H3,(H,25,26)/b9-6+/t15-,18-,22?/m0/s1.
What are the key properties of 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-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 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5S)-4-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66858036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).