(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C22H19FN2O4S2 — CID 46280934

IUPAC(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C22H19FN2O4S2/c1-14-6-7-19(29-2)17(10-14)24-12-20-21(26)22-18(8-9-30-22)25(31(20,27)28)13-15-4-3-5-16(23)11-15/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyGDKCVYXLTHZGJV-NDENLUEZSA-N
MW458.54 g/mol
LogP4.69
Rot. Bonds5

About (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280934) has the molecular formula C22H19FN2O4S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280934
Molecular FormulaC22H19FN2O4S2
Molecular Weight458.54 g/mol
Exact Mass458.08
IUPAC Name(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C22H19FN2O4S2/c1-14-6-7-19(29-2)17(10-14)24-12-20-21(26)22-18(8-9-30-22)25(31(20,27)28)13-15-4-3-5-16(23)11-15/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyGDKCVYXLTHZGJV-NDENLUEZSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.69
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-[(3-chloro-2-methylanilino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280896
(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
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280819
(3Z)-3-[(4-fluoroanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280704
(3Z)-3-[(cyclohexylamino)methylidene]-1-[(3-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280894
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280766
(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280855
(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280640
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280759
(3Z)-1-benzyl-2,2-dioxo-3-[(4-phenoxyanilino)methylidene]thieno[3,2-c]thiazin-4-one
CID 46280691

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280934) is (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is COc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O.
What is the InChIKey of (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is GDKCVYXLTHZGJV-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19FN2O4S2/c1-14-6-7-19(29-2)17(10-14)24-12-20-21(26)22-18(8-9-30-22)25(31(20,27)28)13-15-4-3-5-16(23)11-15/h3-12,24H,13H2,1-2H3/b20-12-.
What are the key properties of (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 458.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(3-fluorophenyl)methyl]-3-[(2-methoxy-5-methylanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).