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

C20H30N2O4S2 — CID 127037150

IUPAC2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H30N2O4S2/c1-3-4-5-14(2)12-16(23)8-6-15-7-9-18(24)22(15)10-11-27-20-21-17(13-28-20)19(25)26/h6,8,13-16,23H,3-5,7,9-12H2,1-2H3,(H,25,26)/b8-6+/t14-,15-,16+/m0/s1
InChIKeyYPIKUTNQCOTYDP-YRCJHFKKSA-N
MW426.60 g/mol
LogP4.06
Rot. Bonds12

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

2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 127037150) has the molecular formula C20H30N2O4S2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID127037150
Molecular FormulaC20H30N2O4S2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC Name2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C20H30N2O4S2/c1-3-4-5-14(2)12-16(23)8-6-15-7-9-18(24)22(15)10-11-27-20-21-17(13-28-20)19(25)26/h6,8,13-16,23H,3-5,7,9-12H2,1-2H3,(H,25,26)/b8-6+/t14-,15-,16+/m0/s1
InChIKeyYPIKUTNQCOTYDP-YRCJHFKKSA-N
XLogP4.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 127037150) is 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YPIKUTNQCOTYDP-YRCJHFKKSA-N. The full InChI is InChI=1S/C20H30N2O4S2/c1-3-4-5-14(2)12-16(23)8-6-15-7-9-18(24)22(15)10-11-27-20-21-17(13-28-20)19(25)26/h6,8,13-16,23H,3-5,7,9-12H2,1-2H3,(H,25,26)/b8-6+/t14-,15-,16+/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 426.60 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 127037150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).