(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one

C26H20N2O4S2 — CID 46280691

IUPAC(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C26H20N2O4S2/c29-25-24(17-27-20-11-13-22(14-12-20)32-21-9-5-2-6-10-21)34(30,31)28(23-15-16-33-26(23)25)18-19-7-3-1-4-8-19/h1-17,27H,18H2/b24-17-
InChIKeyZJJKYVCAOBOIGQ-ULJHMMPZSA-N
MW488.59 g/mol
LogP6.03
Rot. Bonds6

About (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 46280691) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
PubChem CID46280691
Molecular FormulaC26H20N2O4S2
Molecular Weight488.59 g/mol
Exact Mass488.09
IUPAC Name(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C26H20N2O4S2/c29-25-24(17-27-20-11-13-22(14-12-20)32-21-9-5-2-6-10-21)34(30,31)28(23-15-16-33-26(23)25)18-19-7-3-1-4-8-19/h1-17,27H,18H2/b24-17-
InChIKeyZJJKYVCAOBOIGQ-ULJHMMPZSA-N
XLogP6.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one with MolForge

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Related Compounds

(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280629
(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280692
(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280693
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917
(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280674
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280759
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280819
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
(3E)-3-[(4-ethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276756
(3Z)-3-[(4-methylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506668

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one (CID 46280691) is (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one is O=C1/C(=C/Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one?
The InChIKey is ZJJKYVCAOBOIGQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H20N2O4S2/c29-25-24(17-27-20-11-13-22(14-12-20)32-21-9-5-2-6-10-21)34(30,31)28(23-15-16-33-26(23)25)18-19-7-3-1-4-8-19/h1-17,27H,18H2/b24-17-.
What are the key properties of (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 488.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).