methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C16H19F2N3O6S — CID 156857753

IUPACmethyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyCCYKSCLMFZLAJH-NSHDSACASA-N
MW419.41 g/mol
LogP0.88
Rot. Bonds4

About methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 156857753) has the molecular formula C16H19F2N3O6S and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID156857753
Molecular FormulaC16H19F2N3O6S
Molecular Weight419.41 g/mol
Exact Mass419.10
IUPAC Namemethyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyCCYKSCLMFZLAJH-NSHDSACASA-N
XLogP0.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 156857753) is methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is CCYKSCLMFZLAJH-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 419.41 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 156857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).