2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H29NO4S2 — CID 67082546

IUPAC2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC#C[C@](C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C22H29NO4S2/c1-3-4-5-6-12-22(2,27)13-7-8-16-9-10-19(24)17(16)11-14-28-21-23-18(15-29-21)20(25)26/h7-8,15-17,27H,3-5,9-11,13-14H2,1-2H3,(H,25,26)/t16-,17+,22-/m0/s1
InChIKeyOOQJMVKVKJZZGG-JKSBSHDWSA-N
MW435.61 g/mol
LogP4.81
Rot. Bonds10

About 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67082546) has the molecular formula C22H29NO4S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67082546
Molecular FormulaC22H29NO4S2
Molecular Weight435.61 g/mol
Exact Mass435.15
IUPAC Name2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC#C[C@](C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C22H29NO4S2/c1-3-4-5-6-12-22(2,27)13-7-8-16-9-10-19(24)17(16)11-14-28-21-23-18(15-29-21)20(25)26/h7-8,15-17,27H,3-5,9-11,13-14H2,1-2H3,(H,25,26)/t16-,17+,22-/m0/s1
InChIKeyOOQJMVKVKJZZGG-JKSBSHDWSA-N
XLogP4.81
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.81
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67082546) is 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCC#C[C@](C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OOQJMVKVKJZZGG-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H29NO4S2/c1-3-4-5-6-12-22(2,27)13-7-8-16-9-10-19(24)17(16)11-14-28-21-23-18(15-29-21)20(25)26/h7-8,15-17,27H,3-5,9-11,13-14H2,1-2H3,(H,25,26)/t16-,17+,22-/m0/s1.
What are the key properties of 2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2R)-2-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 435.61 g/mol, XLogP of 4.81, 10 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-[(4R)-4-hydroxy-4-methyldec-1-en-5-ynyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67082546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).