(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C20H15FN2O3S2 — CID 46280640

IUPAC(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(F)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C20H15FN2O3S2/c21-15-6-8-16(9-7-15)22-12-18-19(24)20-17(10-11-27-20)23(28(18,25)26)13-14-4-2-1-3-5-14/h1-12,22H,13H2/b18-12-
InChIKeyPKAWUDNMGIWOLO-PDGQHHTCSA-N
MW414.48 g/mol
LogP4.37
Rot. Bonds4

About (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280640) has the molecular formula C20H15FN2O3S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280640
Molecular FormulaC20H15FN2O3S2
Molecular Weight414.48 g/mol
Exact Mass414.05
IUPAC Name(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(F)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C20H15FN2O3S2/c21-15-6-8-16(9-7-15)22-12-18-19(24)20-17(10-11-27-20)23(28(18,25)26)13-14-4-2-1-3-5-14/h1-12,22H,13H2/b18-12-
InChIKeyPKAWUDNMGIWOLO-PDGQHHTCSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280640) is (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/Nc2ccc(F)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is PKAWUDNMGIWOLO-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H15FN2O3S2/c21-15-6-8-16(9-7-15)22-12-18-19(24)20-17(10-11-27-20)23(28(18,25)26)13-14-4-2-1-3-5-14/h1-12,22H,13H2/b18-12-.
What are the key properties of (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 414.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(4-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).