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

C20H29NO4S2 — CID 77223272

IUPAC2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H29NO4S2/c1-3-4-10-20(2,25)11-5-6-14-7-8-17(22)15(14)9-12-26-19-21-16(13-27-19)18(23)24/h5-6,13-15,25H,3-4,7-12H2,1-2H3,(H,23,24)
InChIKeyMVWBRJCSHVIQES-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.81
Rot. Bonds11

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

2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77223272) has the molecular formula C20H29NO4S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77223272
Molecular FormulaC20H29NO4S2
Molecular Weight411.59 g/mol
Exact Mass411.15
IUPAC Name2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H29NO4S2/c1-3-4-10-20(2,25)11-5-6-14-7-8-17(22)15(14)9-12-26-19-21-16(13-27-19)18(23)24/h5-6,13-15,25H,3-4,7-12H2,1-2H3,(H,23,24)
InChIKeyMVWBRJCSHVIQES-UHFFFAOYSA-N
XLogP4.81
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77223272) is 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCC(C)(O)CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MVWBRJCSHVIQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S2/c1-3-4-10-20(2,25)11-5-6-14-7-8-17(22)15(14)9-12-26-19-21-16(13-27-19)18(23)24/h5-6,13-15,25H,3-4,7-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.59 g/mol, XLogP of 4.81, 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-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77223272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).