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

C21H18N2O3S2 — CID 46280693

IUPAC(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C21H18N2O3S2/c1-15-7-9-16(10-8-15)14-23-18-11-12-27-21(18)20(24)19(28(23,25)26)13-22-17-5-3-2-4-6-17/h2-13,22H,14H2,1H3/b19-13-
InChIKeyNJVLMZNFBPZJRD-UYRXBGFRSA-N
MW410.52 g/mol
LogP4.54
Rot. Bonds4

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

(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280693) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280693
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C21H18N2O3S2/c1-15-7-9-16(10-8-15)14-23-18-11-12-27-21(18)20(24)19(28(23,25)26)13-22-17-5-3-2-4-6-17/h2-13,22H,14H2,1H3/b19-13-
InChIKeyNJVLMZNFBPZJRD-UYRXBGFRSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.54
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)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280629
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280692
(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
CID 46280691
(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 98653680
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280759
(3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276754
(3E)-3-[(4-ethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276756
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280819

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280693) is (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is NJVLMZNFBPZJRD-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-15-7-9-16(10-8-15)14-23-18-11-12-27-21(18)20(24)19(28(23,25)26)13-22-17-5-3-2-4-6-17/h2-13,22H,14H2,1H3/b19-13-.
What are the key properties of (3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 410.52 g/mol, XLogP of 4.54, 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-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).