methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate

C14H19NO4S — CID 143592740

IUPACmethyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(O)c(CN2CCS(=O)CC2)c1
InChIInChI=1S/C14H19NO4S/c1-19-14(17)9-11-2-3-13(16)12(8-11)10-15-4-6-20(18)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyLUEXQGOIFNMEPA-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.67
Rot. Bonds4

About methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate

methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate (PubChem CID 143592740) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
PubChem CID143592740
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(O)c(CN2CCS(=O)CC2)c1
InChIInChI=1S/C14H19NO4S/c1-19-14(17)9-11-2-3-13(16)12(8-11)10-15-4-6-20(18)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyLUEXQGOIFNMEPA-UHFFFAOYSA-N
XLogP0.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate (CID 143592740) is methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate is COC(=O)Cc1ccc(O)c(CN2CCS(=O)CC2)c1.
What is the InChIKey of methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate?
The InChIKey is LUEXQGOIFNMEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(17)9-11-2-3-13(16)12(8-11)10-15-4-6-20(18)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3.
What are the key properties of methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate?
methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate has a molecular weight of 297.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate is sourced from PubChem (CID 143592740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).