2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H31NO4S2 — CID 67082560

IUPAC2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@](O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC1CCC1
InChIInChI=1S/C22H31NO4S2/c1-22(27,12-9-15-4-2-5-15)11-3-6-16-7-8-19(24)17(16)10-13-28-21-23-18(14-29-21)20(25)26/h3,6,14-17,27H,2,4-5,7-13H2,1H3,(H,25,26)/b6-3+/t16-,17-,22-/m1/s1
InChIKeyWHELUHIDONGONG-BODWONCHSA-N
MW437.63 g/mol
LogP5.20
Rot. Bonds11

About 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67082560) has the molecular formula C22H31NO4S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67082560
Molecular FormulaC22H31NO4S2
Molecular Weight437.63 g/mol
Exact Mass437.17
IUPAC Name2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@](O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC1CCC1
InChIInChI=1S/C22H31NO4S2/c1-22(27,12-9-15-4-2-5-15)11-3-6-16-7-8-19(24)17(16)10-13-28-21-23-18(14-29-21)20(25)26/h3,6,14-17,27H,2,4-5,7-13H2,1H3,(H,25,26)/b6-3+/t16-,17-,22-/m1/s1
InChIKeyWHELUHIDONGONG-BODWONCHSA-N
XLogP5.20
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67082560) is 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C[C@@](O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC1CCC1.
What is the InChIKey of 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WHELUHIDONGONG-BODWONCHSA-N. The full InChI is InChI=1S/C22H31NO4S2/c1-22(27,12-9-15-4-2-5-15)11-3-6-16-7-8-19(24)17(16)10-13-28-21-23-18(14-29-21)20(25)26/h3,6,14-17,27H,2,4-5,7-13H2,1H3,(H,25,26)/b6-3+/t16-,17-,22-/m1/s1.
What are the key properties of 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 437.63 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-2-[(E,4S)-6-cyclobutyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67082560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).