2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H27NO4S2 — CID 76663240

IUPAC2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC=CC(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H27NO4S2/c1-2-3-4-7-15(22)8-5-6-14-9-10-18(23)16(14)11-12-26-20-21-17(13-27-20)19(24)25/h4-7,13-16,22H,2-3,8-12H2,1H3,(H,24,25)
InChIKeyIFLDUQPOSJYPLS-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.58
Rot. Bonds11

About 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 76663240) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID76663240
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC Name2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC=CC(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H27NO4S2/c1-2-3-4-7-15(22)8-5-6-14-9-10-18(23)16(14)11-12-26-20-21-17(13-27-20)19(24)25/h4-7,13-16,22H,2-3,8-12H2,1H3,(H,24,25)
InChIKeyIFLDUQPOSJYPLS-UHFFFAOYSA-N
XLogP4.58
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4-hydroxynona-1,5-dienyl)-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-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 76663240) is 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCC=CC(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IFLDUQPOSJYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S2/c1-2-3-4-7-15(22)8-5-6-14-9-10-18(23)16(14)11-12-26-20-21-17(13-27-20)19(24)25/h4-7,13-16,22H,2-3,8-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.57 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-hydroxynona-1,5-dienyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 76663240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).