2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one

C15H13NO4S2 — CID 69421149

IUPAC2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one
SMILESO=C1CSC(SCC(=O)C2=COC=C(C3=CC=CCC3)O2)=N1
InChIInChI=1S/C15H13NO4S2/c17-11(8-21-15-16-14(18)9-22-15)13-7-19-6-12(20-13)10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9H2
InChIKeyITCVRRRNAXYHKB-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.92
Rot. Bonds4

About 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one

2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one (PubChem CID 69421149) has the molecular formula C15H13NO4S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one
PubChem CID69421149
Molecular FormulaC15H13NO4S2
Molecular Weight335.41 g/mol
Exact Mass335.03
IUPAC Name2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one
SMILESO=C1CSC(SCC(=O)C2=COC=C(C3=CC=CCC3)O2)=N1
InChIInChI=1S/C15H13NO4S2/c17-11(8-21-15-16-14(18)9-22-15)13-7-19-6-12(20-13)10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9H2
InChIKeyITCVRRRNAXYHKB-UHFFFAOYSA-N
XLogP2.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one?
The IUPAC name of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one (CID 69421149) is 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one is O=C1CSC(SCC(=O)C2=COC=C(C3=CC=CCC3)O2)=N1.
What is the InChIKey of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one?
The InChIKey is ITCVRRRNAXYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S2/c17-11(8-21-15-16-14(18)9-22-15)13-7-19-6-12(20-13)10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9H2.
What are the key properties of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one?
2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 69421149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).