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

C14H11FN2O3S2 — CID 2820476

IUPAC(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C14H11FN2O3S2/c1-17-11-6-7-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-9(15)3-5-10/h2-8,16H,1H3/b12-8+
InChIKeyJPVHEJNJZVZXMS-XYOKQWHBSA-N
MW338.39 g/mol
LogP2.80
Rot. Bonds2

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

(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 2820476) has the molecular formula C14H11FN2O3S2 and a molecular weight of 338.39 g/mol. Its IUPAC name is (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID2820476
Molecular FormulaC14H11FN2O3S2
Molecular Weight338.39 g/mol
Exact Mass338.02
IUPAC Name(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C14H11FN2O3S2/c1-17-11-6-7-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-9(15)3-5-10/h2-8,16H,1H3/b12-8+
InChIKeyJPVHEJNJZVZXMS-XYOKQWHBSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.80
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 (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 2820476) is (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is JPVHEJNJZVZXMS-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H11FN2O3S2/c1-17-11-6-7-21-14(11)13(18)12(22(17,19)20)8-16-10-4-2-9(15)3-5-10/h2-8,16H,1H3/b12-8+.
What are the key properties of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 338.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 2820476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).