[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate

C19H21NO4S — CID 129016123

IUPAC[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C19H21NO4S/c1-15(21)24-18-11-9-16(10-12-18)14-20-13-5-8-19(25(20,22)23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyUCSGUJHRPPWPLG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.28
Rot. Bonds4

About [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate

[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate (PubChem CID 129016123) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate
PubChem CID129016123
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C19H21NO4S/c1-15(21)24-18-11-9-16(10-12-18)14-20-13-5-8-19(25(20,22)23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyUCSGUJHRPPWPLG-UHFFFAOYSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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phenyl acetate;hydroiodide
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[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate
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[4-[2-[(2S,6R)-6-[2-(4-acetyloxyphenyl)ethyl]-1-methylpiperidin-2-yl]ethyl]phenyl] acetate
CID 127028535
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
CID 15670525
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859

Frequently Asked Questions

What is the IUPAC name of [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate (CID 129016123) is [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate?
The InChIKey is UCSGUJHRPPWPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15(21)24-18-11-9-16(10-12-18)14-20-13-5-8-19(25(20,22)23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3.
What are the key properties of [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate?
[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate has a molecular weight of 359.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 129016123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).