(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide

C23H24FN3O2S — CID 6010066

IUPAC(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1ccccc1F
InChIInChI=1S/C23H24FN3O2S/c24-18-7-2-1-6-16(18)15-21-23(29)26-19-14-17(8-9-20(19)30-21)22(28)25-10-5-13-27-11-3-4-12-27/h1-2,6-9,14-15H,3-5,10-13H2,(H,25,28)(H,26,29)/b21-15+
InChIKeyLPQGZBHQTMLYIX-RCCKNPSSSA-N
MW425.53 g/mol
LogP4.13
Rot. Bonds6

About (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6010066) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6010066
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1ccccc1F
InChIInChI=1S/C23H24FN3O2S/c24-18-7-2-1-6-16(18)15-21-23(29)26-19-14-17(8-9-20(19)30-21)22(28)25-10-5-13-27-11-3-4-12-27/h1-2,6-9,14-15H,3-5,10-13H2,(H,25,28)(H,26,29)/b21-15+
InChIKeyLPQGZBHQTMLYIX-RCCKNPSSSA-N
XLogP4.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide (CID 6010066) is (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1ccccc1F.
What is the InChIKey of (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is LPQGZBHQTMLYIX-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c24-18-7-2-1-6-16(18)15-21-23(29)26-19-14-17(8-9-20(19)30-21)22(28)25-10-5-13-27-11-3-4-12-27/h1-2,6-9,14-15H,3-5,10-13H2,(H,25,28)(H,26,29)/b21-15+.
What are the key properties of (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).