(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one

C14H14FNO3S — CID 139554455

IUPAC(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one
SMILESCN1CCS(=O)(=O)/C(=C/C=C/c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H14FNO3S/c1-16-9-10-20(18,19)13(14(16)17)4-2-3-11-5-7-12(15)8-6-11/h2-8H,9-10H2,1H3/b3-2+,13-4+
InChIKeyXGYXRXMPUNGBNQ-JDVNWEJLSA-N
MW295.34 g/mol
LogP1.61
Rot. Bonds2

About (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one

(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one (PubChem CID 139554455) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one
PubChem CID139554455
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Name(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one
SMILESCN1CCS(=O)(=O)/C(=C/C=C/c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H14FNO3S/c1-16-9-10-20(18,19)13(14(16)17)4-2-3-11-5-7-12(15)8-6-11/h2-8H,9-10H2,1H3/b3-2+,13-4+
InChIKeyXGYXRXMPUNGBNQ-JDVNWEJLSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one?
The IUPAC name of (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one (CID 139554455) is (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one.
What is the SMILES notation for (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one?
The canonical SMILES for (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one is CN1CCS(=O)(=O)/C(=C/C=C/c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one?
The InChIKey is XGYXRXMPUNGBNQ-JDVNWEJLSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-16-9-10-20(18,19)13(14(16)17)4-2-3-11-5-7-12(15)8-6-11/h2-8H,9-10H2,1H3/b3-2+,13-4+.
What are the key properties of (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one?
(2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one has a molecular weight of 295.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-4-methyl-1,1-dioxo-1,4-thiazinan-3-one is sourced from PubChem (CID 139554455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).