(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one

C21H19FN2O2S — CID 45106135

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCC1
InChIInChI=1S/C21H19FN2O2S/c22-16-8-2-1-7-15(16)13-19-21(26)24(14-20(25)23-11-5-6-12-23)17-9-3-4-10-18(17)27-19/h1-4,7-10,13H,5-6,11-12,14H2/b19-13-
InChIKeyRZMMLFOOVYEIBK-UYRXBGFRSA-N
MW382.46 g/mol
LogP3.93
Rot. Bonds3

About (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one

(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one (PubChem CID 45106135) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
PubChem CID45106135
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCC1
InChIInChI=1S/C21H19FN2O2S/c22-16-8-2-1-7-15(16)13-19-21(26)24(14-20(25)23-11-5-6-12-23)17-9-3-4-10-18(17)27-19/h1-4,7-10,13H,5-6,11-12,14H2/b19-13-
InChIKeyRZMMLFOOVYEIBK-UYRXBGFRSA-N
XLogP3.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one (CID 45106135) is (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one is O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCCC1.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
The InChIKey is RZMMLFOOVYEIBK-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c22-16-8-2-1-7-15(16)13-19-21(26)24(14-20(25)23-11-5-6-12-23)17-9-3-4-10-18(17)27-19/h1-4,7-10,13H,5-6,11-12,14H2/b19-13-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one?
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one has a molecular weight of 382.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 45106135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).