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

C20H16N2O3S2 — CID 46280629

IUPAC(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccccc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C20H16N2O3S2/c23-19-18(13-21-16-9-5-2-6-10-16)27(24,25)22(17-11-12-26-20(17)19)14-15-7-3-1-4-8-15/h1-13,21H,14H2/b18-13-
InChIKeyMDCCPRGOJMSISD-AQTBWJFISA-N
MW396.49 g/mol
LogP4.23
Rot. Bonds4

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

(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280629) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280629
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccccc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C20H16N2O3S2/c23-19-18(13-21-16-9-5-2-6-10-16)27(24,25)22(17-11-12-26-20(17)19)14-15-7-3-1-4-8-15/h1-13,21H,14H2/b18-13-
InChIKeyMDCCPRGOJMSISD-AQTBWJFISA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280693
(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
CID 46280691
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280692
(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 98653680
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(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-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280855
(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
CID 92692460
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280629) is (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/Nc2ccccc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is MDCCPRGOJMSISD-AQTBWJFISA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-19-18(13-21-16-9-5-2-6-10-16)27(24,25)22(17-11-12-26-20(17)19)14-15-7-3-1-4-8-15/h1-13,21H,14H2/b18-13-.
What are the key properties of (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 396.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).