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

C20H14ClFN2O3S2 — CID 46280759

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

(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280759) has the molecular formula C20H14ClFN2O3S2 and a molecular weight of 448.93 g/mol. Its IUPAC name is (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

• Compound Name: (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
• PubChem CID: 46280759
• Molecular Formula: C20H14ClFN2O3S2
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.01
• IUPAC Name: (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
• SMILES: O=C1/C(=C/Nc2ccccc2F)S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccsc21
• InChI: InChI=1S/C20H14ClFN2O3S2/c21-14-7-5-13(6-8-14)12-24-17-9-10-28-20(17)19(25)18(29(24,26)27)11-23-16-4-2-1-3-15(16)22/h1-11,23H,12H2/b18-11-
• InChIKey: QALWZCUVRFWZPP-WQRHYEAKSA-N
• XLogP: 5.03
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?

The IUPAC name of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280759) is (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

What is the SMILES notation for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?

The canonical SMILES for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is O=C1/C(=C/Nc2ccccc2F)S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccsc21.

What is the InChIKey of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?

The InChIKey is QALWZCUVRFWZPP-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S2/c21-14-7-5-13(6-8-14)12-24-17-9-10-28-20(17)19(25)18(29(24,26)27)11-23-16-4-2-1-3-15(16)22/h1-11,23H,12H2/b18-11-.

What are the key properties of (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?

(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 448.93 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(4-chlorophenyl)methyl]-3-[(2-fluoroanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).