(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one

C15H19NO4S — CID 129009112

IUPAC(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCS(=O)(=O)CC1c1ccc(C)o1
InChIInChI=1S/C15H19NO4S/c1-3-4-5-6-15(17)16-9-10-21(18,19)11-13(16)14-8-7-12(2)20-14/h3-8,13H,9-11H2,1-2H3/b4-3+,6-5+
InChIKeyLFABWIZLINIHOQ-VNKDHWASSA-N
MW309.39 g/mol
LogP2.02
Rot. Bonds3

About (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one (PubChem CID 129009112) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one
PubChem CID129009112
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCS(=O)(=O)CC1c1ccc(C)o1
InChIInChI=1S/C15H19NO4S/c1-3-4-5-6-15(17)16-9-10-21(18,19)11-13(16)14-8-7-12(2)20-14/h3-8,13H,9-11H2,1-2H3/b4-3+,6-5+
InChIKeyLFABWIZLINIHOQ-VNKDHWASSA-N
XLogP2.02
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one (CID 129009112) is (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCS(=O)(=O)CC1c1ccc(C)o1.
What is the InChIKey of (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one?
The InChIKey is LFABWIZLINIHOQ-VNKDHWASSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-4-5-6-15(17)16-9-10-21(18,19)11-13(16)14-8-7-12(2)20-14/h3-8,13H,9-11H2,1-2H3/b4-3+,6-5+.
What are the key properties of (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one has a molecular weight of 309.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 129009112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).