(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

C14H18N2O3S — CID 102883258

IUPAC(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)7-4-12-2-5-13(15)6-3-12/h2-7,11H,8-10,15H2,1H3/b7-4+
InChIKeyILHZELZHWXPGAH-QPJJXVBHSA-N
MW294.38 g/mol
LogP0.93
Rot. Bonds2

About (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (PubChem CID 102883258) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
PubChem CID102883258
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)7-4-12-2-5-13(15)6-3-12/h2-7,11H,8-10,15H2,1H3/b7-4+
InChIKeyILHZELZHWXPGAH-QPJJXVBHSA-N
XLogP0.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (CID 102883258) is (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is CC1CS(=O)(=O)CCN1C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The InChIKey is ILHZELZHWXPGAH-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-10-20(18,19)9-8-16(11)14(17)7-4-12-2-5-13(15)6-3-12/h2-7,11H,8-10,15H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one has a molecular weight of 294.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 102883258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).