O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C18H24FN3O4S2 — CID 10048277

IUPACO-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24FN3O4S2/c1-24-17(27)20-11-14-12-22(18(23)26-14)13-2-3-16(15(19)10-13)25-7-4-21-5-8-28-9-6-21/h2-3,10,14H,4-9,11-12H2,1H3,(H,20,27)/t14-/m0/s1
InChIKeyQYGGAJYWSXVVFT-AWEZNQCLSA-N
MW429.54 g/mol
LogP2.10
Rot. Bonds7

About O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 10048277) has the molecular formula C18H24FN3O4S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID10048277
Molecular FormulaC18H24FN3O4S2
Molecular Weight429.54 g/mol
Exact Mass429.12
IUPAC NameO-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24FN3O4S2/c1-24-17(27)20-11-14-12-22(18(23)26-14)13-2-3-16(15(19)10-13)25-7-4-21-5-8-28-9-6-21/h2-3,10,14H,4-9,11-12H2,1H3,(H,20,27)/t14-/m0/s1
InChIKeyQYGGAJYWSXVVFT-AWEZNQCLSA-N
XLogP2.10
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-[[3-[3-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58003518
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
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799526
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
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-[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-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
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

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 10048277) is O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is QYGGAJYWSXVVFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24FN3O4S2/c1-24-17(27)20-11-14-12-22(18(23)26-14)13-2-3-16(15(19)10-13)25-7-4-21-5-8-28-9-6-21/h2-3,10,14H,4-9,11-12H2,1H3,(H,20,27)/t14-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 429.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 10048277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).