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

C22H19FN2O3S2 — CID 46280855

IUPAC(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCCc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C22H19FN2O3S2/c1-2-16-5-3-4-6-18(16)24-13-20-21(26)22-19(11-12-29-22)25(30(20,27)28)14-15-7-9-17(23)10-8-15/h3-13,24H,2,14H2,1H3/b20-13-
InChIKeyYTEYLGKMSLAACG-MOSHPQCFSA-N
MW442.54 g/mol
LogP4.94
Rot. Bonds5

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

(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280855) has the molecular formula C22H19FN2O3S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280855
Molecular FormulaC22H19FN2O3S2
Molecular Weight442.54 g/mol
Exact Mass442.08
IUPAC Name(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCCc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C22H19FN2O3S2/c1-2-16-5-3-4-6-18(16)24-13-20-21(26)22-19(11-12-29-22)25(30(20,27)28)14-15-7-9-17(23)10-8-15/h3-13,24H,2,14H2,1H3/b20-13-
InChIKeyYTEYLGKMSLAACG-MOSHPQCFSA-N
XLogP4.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.94
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)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280855) is (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is CCc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is YTEYLGKMSLAACG-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H19FN2O3S2/c1-2-16-5-3-4-6-18(16)24-13-20-21(26)22-19(11-12-29-22)25(30(20,27)28)14-15-7-9-17(23)10-8-15/h3-13,24H,2,14H2,1H3/b20-13-.
What are the key properties of (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 442.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-ethylanilino)methylidene]-1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).