(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C21H17FN2O3S2 — CID 98653680

IUPAC(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(N/C=C2\C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H17FN2O3S2/c1-14-7-8-16(11-17(14)22)23-12-19-20(25)21-18(9-10-28-21)24(29(19,26)27)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3/b19-12+
InChIKeyCHJHMVAOVDNMNF-XDHOZWIPSA-N
MW428.51 g/mol
LogP4.68
Rot. Bonds4

About (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 98653680) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID98653680
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC Name(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(N/C=C2\C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H17FN2O3S2/c1-14-7-8-16(11-17(14)22)23-12-19-20(25)21-18(9-10-28-21)24(29(19,26)27)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3/b19-12+
InChIKeyCHJHMVAOVDNMNF-XDHOZWIPSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.68
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)-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
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280819
(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
methyl 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzoate
CID 46280917
(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280855
(3Z)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3Z)-1-benzyl-3-[(cycloheptylamino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280674

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 98653680) is (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is Cc1ccc(N/C=C2\C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is CHJHMVAOVDNMNF-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-14-7-8-16(11-17(14)22)23-12-19-20(25)21-18(9-10-28-21)24(29(19,26)27)13-15-5-3-2-4-6-15/h2-12,23H,13H2,1H3/b19-12+.
What are the key properties of (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 428.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3-fluoro-4-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 98653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).