O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C14H20N2O3S — CID 90989375

IUPACO-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESC=CC(C)=CC(=CC)N1CC(CNC(=S)OC)OC1=O
InChIInChI=1S/C14H20N2O3S/c1-5-10(3)7-11(6-2)16-9-12(19-14(16)17)8-15-13(20)18-4/h5-7,12H,1,8-9H2,2-4H3,(H,15,20)
InChIKeyOXQXDYUFBSYXQS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.36
Rot. Bonds5

About O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 90989375) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID90989375
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameO-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESC=CC(C)=CC(=CC)N1CC(CNC(=S)OC)OC1=O
InChIInChI=1S/C14H20N2O3S/c1-5-10(3)7-11(6-2)16-9-12(19-14(16)17)8-15-13(20)18-4/h5-7,12H,1,8-9H2,2-4H3,(H,15,20)
InChIKeyOXQXDYUFBSYXQS-UHFFFAOYSA-N
XLogP2.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269
O-methyl N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 75095692
2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
CID 143963421
O-methyl N-[[3-[4-[4-(chloromethylsulfonyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 57479688
2-cyclopropylpropanenitrile;N-[[3-[(2E,4E)-5-fluoro-6-(3-hydroxypentylamino)hexa-2,4-dien-3-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143058354
O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11552073
O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88889242
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
ethane;formaldehyde;N-[[2-oxo-3-[(2E,4Z)-6-(3-oxomorpholin-4-yl)hexa-2,4-dien-3-yl]-1,3-oxazolidin-5-yl]methyl]formamide
CID 144658188
O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139159

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 90989375) is O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is C=CC(C)=CC(=CC)N1CC(CNC(=S)OC)OC1=O.
What is the InChIKey of O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is OXQXDYUFBSYXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-10(3)7-11(6-2)16-9-12(19-14(16)17)8-15-13(20)18-4/h5-7,12H,1,8-9H2,2-4H3,(H,15,20).
What are the key properties of O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 296.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 90989375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).