(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C21H24N2O3S2 — CID 46280674

IUPAC(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CCCCCC2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C21H24N2O3S2/c24-20-19(14-22-17-10-6-1-2-7-11-17)28(25,26)23(18-12-13-27-21(18)20)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,17,22H,1-2,6-7,10-11,15H2/b19-14-
InChIKeyBZGSEHXOXAPRNE-RGEXLXHISA-N
MW416.57 g/mol
LogP4.43
Rot. Bonds4

About (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280674) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280674
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC2CCCCCC2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C21H24N2O3S2/c24-20-19(14-22-17-10-6-1-2-7-11-17)28(25,26)23(18-12-13-27-21(18)20)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,17,22H,1-2,6-7,10-11,15H2/b19-14-
InChIKeyBZGSEHXOXAPRNE-RGEXLXHISA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[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)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
CID 46280691
(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280693
(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
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917
(3E)-2-benzyl-3-(dimethylaminomethylidene)-1,1-dioxothieno[2,3-e]thiazin-4-one
CID 124908518
(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
8-benzyl-N-cyclopentyl-12-methyl-7-oxo-3,11-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-9-carboxamide
CID 71162311
1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine
CID 59983171
benzene;N-benzylcyclohexanamine
CID 142622843

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280674) is (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/NC2CCCCCC2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is BZGSEHXOXAPRNE-RGEXLXHISA-N. The full InChI is InChI=1S/C21H24N2O3S2/c24-20-19(14-22-17-10-6-1-2-7-11-17)28(25,26)23(18-12-13-27-21(18)20)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,17,22H,1-2,6-7,10-11,15H2/b19-14-.
What are the key properties of (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 416.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).