butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C24H38N2O5S2 — CID 77197691

IUPACbutyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(C)(O)CC=CC1C(C)OC(=O)N1CCSc1nc(C(=O)OCCCC)cs1
InChIInChI=1S/C24H38N2O5S2/c1-5-7-9-12-24(4,29)13-10-11-20-18(3)31-23(28)26(20)14-16-32-22-25-19(17-33-22)21(27)30-15-8-6-2/h10-11,17-18,20,29H,5-9,12-16H2,1-4H3
InChIKeyXZOYFYHTMXNHJX-UHFFFAOYSA-N
MW498.71 g/mol
LogP5.68
Rot. Bonds15

About butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 77197691) has the molecular formula C24H38N2O5S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID77197691
Molecular FormulaC24H38N2O5S2
Molecular Weight498.71 g/mol
Exact Mass498.22
IUPAC Namebutyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(C)(O)CC=CC1C(C)OC(=O)N1CCSc1nc(C(=O)OCCCC)cs1
InChIInChI=1S/C24H38N2O5S2/c1-5-7-9-12-24(4,29)13-10-11-20-18(3)31-23(28)26(20)14-16-32-22-25-19(17-33-22)21(27)30-15-8-6-2/h10-11,17-18,20,29H,5-9,12-16H2,1-4H3
InChIKeyXZOYFYHTMXNHJX-UHFFFAOYSA-N
XLogP5.68
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate 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 butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 77197691) is butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCCC(C)(O)CC=CC1C(C)OC(=O)N1CCSc1nc(C(=O)OCCCC)cs1.
What is the InChIKey of butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XZOYFYHTMXNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5S2/c1-5-7-9-12-24(4,29)13-10-11-20-18(3)31-23(28)26(20)14-16-32-22-25-19(17-33-22)21(27)30-15-8-6-2/h10-11,17-18,20,29H,5-9,12-16H2,1-4H3.
What are the key properties of butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 498.71 g/mol, XLogP of 5.68, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[4-(4-hydroxy-4-methylnon-1-enyl)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 77197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).