[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid

C17H16F3N3O5S — CID 69356829

IUPAC[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)SCC3)cc2)C(=O)O1
InChIInChI=1S/C17H16F3N3O5S/c18-17(19,20)14(24)13-9-22(5-6-29-13)10-1-3-11(4-2-10)23-8-12(28-16(23)27)7-21-15(25)26/h1-4,9,12,21H,5-8H2,(H,25,26)/t12-/m0/s1
InChIKeyQQQYVEMWDIBMPY-LBPRGKRZSA-N
MW431.39 g/mol
LogP2.81
Rot. Bonds5

About [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid

[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid (PubChem CID 69356829) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid
PubChem CID69356829
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)SCC3)cc2)C(=O)O1
InChIInChI=1S/C17H16F3N3O5S/c18-17(19,20)14(24)13-9-22(5-6-29-13)10-1-3-11(4-2-10)23-8-12(28-16(23)27)7-21-15(25)26/h1-4,9,12,21H,5-8H2,(H,25,26)/t12-/m0/s1
InChIKeyQQQYVEMWDIBMPY-LBPRGKRZSA-N
XLogP2.81
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
CID 59997912
tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 20777129
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16920617
4-fluoro-N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 16920743
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920543
2-fluoro-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920439
2-methyl-N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920545
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
but-2-yne;ethane;N-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90796180
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
2-cyclopropyl-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]-2-phenylacetamide
CID 110632599
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid?
The IUPAC name of [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid (CID 69356829) is [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid.
What is the SMILES notation for [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid?
The canonical SMILES for [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)SCC3)cc2)C(=O)O1.
What is the InChIKey of [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid?
The InChIKey is QQQYVEMWDIBMPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c18-17(19,20)14(24)13-9-22(5-6-29-13)10-1-3-11(4-2-10)23-8-12(28-16(23)27)7-21-15(25)26/h1-4,9,12,21H,5-8H2,(H,25,26)/t12-/m0/s1.
What are the key properties of [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid?
[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid has a molecular weight of 431.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid is sourced from PubChem (CID 69356829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).