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

C21H31NO4S2 — CID 15979081

IUPAC2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C21H31NO4S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-18(23)16(15)10-13-27-20-22-17(14-28-20)19(24)25/h6-7,14-16,26H,3-5,8-13H2,1-2H3,(H,24,25)/b7-6+/t15-,16+,21?/m0/s1
InChIKeyXSQHRDAGSMEMIV-OOCGPYGYSA-N
MW425.62 g/mol
LogP5.20
Rot. Bonds12

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

2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15979081) has the molecular formula C21H31NO4S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID15979081
Molecular FormulaC21H31NO4S2
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC Name2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C21H31NO4S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-18(23)16(15)10-13-27-20-22-17(14-28-20)19(24)25/h6-7,14-16,26H,3-5,8-13H2,1-2H3,(H,24,25)/b7-6+/t15-,16+,21?/m0/s1
InChIKeyXSQHRDAGSMEMIV-OOCGPYGYSA-N
XLogP5.20
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 15979081) is 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XSQHRDAGSMEMIV-OOCGPYGYSA-N. The full InChI is InChI=1S/C21H31NO4S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-18(23)16(15)10-13-27-20-22-17(14-28-20)19(24)25/h6-7,14-16,26H,3-5,8-13H2,1-2H3,(H,24,25)/b7-6+/t15-,16+,21?/m0/s1.
What are the key properties of 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 425.62 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15979081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).