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

C22H19FN2O5S2 — CID 46280819

IUPAC(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OC
InChIInChI=1S/C22H19FN2O5S2/c1-29-18-8-7-16(11-19(18)30-2)24-12-20-21(26)22-17(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyKMKVLPNRLXWGHL-NDENLUEZSA-N
MW474.54 g/mol
LogP4.39
Rot. Bonds6

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

(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280819) has the molecular formula C22H19FN2O5S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280819
Molecular FormulaC22H19FN2O5S2
Molecular Weight474.54 g/mol
Exact Mass474.07
IUPAC Name(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OC
InChIInChI=1S/C22H19FN2O5S2/c1-29-18-8-7-16(11-19(18)30-2)24-12-20-21(26)22-17(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-
InChIKeyKMKVLPNRLXWGHL-NDENLUEZSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280819) is (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1OC.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is KMKVLPNRLXWGHL-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19FN2O5S2/c1-29-18-8-7-16(11-19(18)30-2)24-12-20-21(26)22-17(9-10-31-22)25(32(20,27)28)13-14-3-5-15(23)6-4-14/h3-12,24H,13H2,1-2H3/b20-12-.
What are the key properties of (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 474.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).