ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C21H30N2O5S2 — CID 66857555

IUPACethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)OCC)cs1
InChIInChI=1S/C21H30N2O5S2/c1-5-7-10-21(3,4)17(24)9-8-15-13-28-20(26)23(15)11-12-29-19-22-16(14-30-19)18(25)27-6-2/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+/t15-/m0/s1
InChIKeyXWTZPCGTCPBGJH-HVHJFMEUSA-N
MW454.61 g/mol
LogP4.57
Rot. Bonds12

About ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 66857555) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID66857555
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Nameethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCC(C)(C)C(=O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)OCC)cs1
InChIInChI=1S/C21H30N2O5S2/c1-5-7-10-21(3,4)17(24)9-8-15-13-28-20(26)23(15)11-12-29-19-22-16(14-30-19)18(25)27-6-2/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+/t15-/m0/s1
InChIKeyXWTZPCGTCPBGJH-HVHJFMEUSA-N
XLogP4.57
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 66857555) is ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCC(C)(C)C(=O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XWTZPCGTCPBGJH-HVHJFMEUSA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-5-7-10-21(3,4)17(24)9-8-15-13-28-20(26)23(15)11-12-29-19-22-16(14-30-19)18(25)27-6-2/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+/t15-/m0/s1.
What are the key properties of ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4S)-4-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66857555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).