(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one

C16H16N2O3S2 — CID 124908518

IUPAC(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one
SMILESCN(C)/C=C1\C(=O)c2sccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H16N2O3S2/c1-17(2)11-13-15(19)16-14(8-9-22-16)23(20,21)18(13)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b13-11+
InChIKeyPYPUZDDBAIDNKB-ACCUITESSA-N
MW348.45 g/mol
LogP2.54
Rot. Bonds3

About (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one

(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one (PubChem CID 124908518) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one.

Molecular Properties

Compound Name(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one
PubChem CID124908518
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one
SMILESCN(C)/C=C1\C(=O)c2sccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H16N2O3S2/c1-17(2)11-13-15(19)16-14(8-9-22-16)23(20,21)18(13)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b13-11+
InChIKeyPYPUZDDBAIDNKB-ACCUITESSA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one?
The IUPAC name of (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one (CID 124908518) is (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one.
What is the SMILES notation for (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one?
The canonical SMILES for (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one is CN(C)/C=C1\C(=O)c2sccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one?
The InChIKey is PYPUZDDBAIDNKB-ACCUITESSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-17(2)11-13-15(19)16-14(8-9-22-16)23(20,21)18(13)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b13-11+.
What are the key properties of (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one?
(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one has a molecular weight of 348.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one is sourced from PubChem (CID 124908518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).