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

C22H20N2O4S2 — CID 46280697

IUPAC(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C22H20N2O4S2/c1-15-7-9-16(10-8-15)14-24-18-11-12-29-22(18)21(25)20(30(24,26)27)13-23-17-5-3-4-6-19(17)28-2/h3-13,23H,14H2,1-2H3/b20-13-
InChIKeyMUNFAMZHGCJNQC-MOSHPQCFSA-N
MW440.55 g/mol
LogP4.55
Rot. Bonds5

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

(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280697) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280697
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C22H20N2O4S2/c1-15-7-9-16(10-8-15)14-24-18-11-12-29-22(18)21(25)20(30(24,26)27)13-23-17-5-3-4-6-19(17)28-2/h3-13,23H,14H2,1-2H3/b20-13-
InChIKeyMUNFAMZHGCJNQC-MOSHPQCFSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280693
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280934
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280766
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280855
(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)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-3-[(3-chloro-2-methylanilino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280896
(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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280697) is (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is COc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is MUNFAMZHGCJNQC-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-15-7-9-16(10-8-15)14-24-18-11-12-29-22(18)21(25)20(30(24,26)27)13-23-17-5-3-4-6-19(17)28-2/h3-13,23H,14H2,1-2H3/b20-13-.
What are the key properties of (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 440.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).