2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H29NO4S2 — CID 15979084

IUPAC2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C21H29NO4S2/c1-14(2)8-11-21(3,26)10-4-5-15-6-7-18(23)16(15)9-12-27-20-22-17(13-28-20)19(24)25/h4-5,13,15-16,26H,1,6-12H2,2-3H3,(H,24,25)/b5-4+/t15-,16+,21?/m0/s1
InChIKeyFWCWKMASYMQKRP-NXGVCYOASA-N
MW423.60 g/mol
LogP4.97
Rot. Bonds11

About 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15979084) has the molecular formula C21H29NO4S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID15979084
Molecular FormulaC21H29NO4S2
Molecular Weight423.60 g/mol
Exact Mass423.15
IUPAC Name2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C21H29NO4S2/c1-14(2)8-11-21(3,26)10-4-5-15-6-7-18(23)16(15)9-12-27-20-22-17(13-28-20)19(24)25/h4-5,13,15-16,26H,1,6-12H2,2-3H3,(H,24,25)/b5-4+/t15-,16+,21?/m0/s1
InChIKeyFWCWKMASYMQKRP-NXGVCYOASA-N
XLogP4.97
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-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,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 15979084) is 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C=C(C)CCC(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-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FWCWKMASYMQKRP-NXGVCYOASA-N. The full InChI is InChI=1S/C21H29NO4S2/c1-14(2)8-11-21(3,26)10-4-5-15-6-7-18(23)16(15)9-12-27-20-22-17(13-28-20)19(24)25/h4-5,13,15-16,26H,1,6-12H2,2-3H3,(H,24,25)/b5-4+/t15-,16+,21?/m0/s1.
What are the key properties of 2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2R)-2-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 423.60 g/mol, XLogP of 4.97, 11 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-[(1E)-4-hydroxy-4,7-dimethylocta-1,7-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).