(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one

C23H22N2O5S2 — CID 46280742

IUPAC(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C23H22N2O5S2/c1-15-4-6-16(7-5-15)14-25-20-8-9-31-23(20)22(26)21(32(25,27)28)13-24-17-10-18(29-2)12-19(11-17)30-3/h4-13,24H,14H2,1-3H3/b21-13-
InChIKeyDFGMQWSZEFFPAH-BKUYFWCQSA-N
MW470.57 g/mol
LogP4.56
Rot. Bonds6

About (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280742) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280742
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C23H22N2O5S2/c1-15-4-6-16(7-5-15)14-25-20-8-9-31-23(20)22(26)21(32(25,27)28)13-24-17-10-18(29-2)12-19(11-17)30-3/h4-13,24H,14H2,1-3H3/b21-13-
InChIKeyDFGMQWSZEFFPAH-BKUYFWCQSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-3-(anilinomethylidene)-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280693
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280766
(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280629
(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 98653680
(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280934
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280692
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280759
(3Z)-3-[(3-chloro-2-methylanilino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280896

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280742) is (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc(OC)c1.
What is the InChIKey of (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is DFGMQWSZEFFPAH-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-15-4-6-16(7-5-15)14-25-20-8-9-31-23(20)22(26)21(32(25,27)28)13-24-17-10-18(29-2)12-19(11-17)30-3/h4-13,24H,14H2,1-3H3/b21-13-.
What are the key properties of (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 470.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).