2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde

C20H30N2O3S2 — CID 89014169

IUPAC2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C=O)cs1
InChIInChI=1S/C20H30N2O3S2/c1-4-5-10-20(2,3)17(24)8-6-16-7-9-18(25)22(16)11-12-26-19-21-15(13-23)14-27-19/h6,8,13-14,16-17,24H,4-5,7,9-12H2,1-3H3/b8-6+/t16-,17+/m0/s1
InChIKeyHDANIIJKEDMNJT-AAAWEMBMSA-N
MW410.61 g/mol
LogP4.17
Rot. Bonds11

About 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde

2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 89014169) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde
PubChem CID89014169
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC Name2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C=O)cs1
InChIInChI=1S/C20H30N2O3S2/c1-4-5-10-20(2,3)17(24)8-6-16-7-9-18(25)22(16)11-12-26-19-21-15(13-23)14-27-19/h6,8,13-14,16-17,24H,4-5,7,9-12H2,1-3H3/b8-6+/t16-,17+/m0/s1
InChIKeyHDANIIJKEDMNJT-AAAWEMBMSA-N
XLogP4.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde (CID 89014169) is 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C=O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is HDANIIJKEDMNJT-AAAWEMBMSA-N. The full InChI is InChI=1S/C20H30N2O3S2/c1-4-5-10-20(2,3)17(24)8-6-16-7-9-18(25)22(16)11-12-26-19-21-15(13-23)14-27-19/h6,8,13-14,16-17,24H,4-5,7,9-12H2,1-3H3/b8-6+/t16-,17+/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde?
2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 410.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 89014169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).