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

C25H21FN2O2S — CID 46373872

IUPAC(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccccc2F)S3)cc1
InChIInChI=1S/C25H21FN2O2S/c1-16-6-8-17(9-7-16)12-13-27-24(29)19-10-11-22-21(14-19)28-25(30)23(31-22)15-18-4-2-3-5-20(18)26/h2-11,14-15H,12-13H2,1H3,(H,27,29)(H,28,30)/b23-15+
InChIKeyVJILTOKJTFLWPF-HZHRSRAPSA-N
MW432.52 g/mol
LogP5.19
Rot. Bonds5

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

(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373872) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373872
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccccc2F)S3)cc1
InChIInChI=1S/C25H21FN2O2S/c1-16-6-8-17(9-7-16)12-13-27-24(29)19-10-11-22-21(14-19)28-25(30)23(31-22)15-18-4-2-3-5-20(18)26/h2-11,14-15H,12-13H2,1H3,(H,27,29)(H,28,30)/b23-15+
InChIKeyVJILTOKJTFLWPF-HZHRSRAPSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 3571400
(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6010077
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
(2E)-2-[(2-fluorophenyl)methylidene]-N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373862

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373872) is (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccccc2F)S3)cc1.
What is the InChIKey of (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is VJILTOKJTFLWPF-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-16-6-8-17(9-7-16)12-13-27-24(29)19-10-11-22-21(14-19)28-25(30)23(31-22)15-18-4-2-3-5-20(18)26/h2-11,14-15H,12-13H2,1H3,(H,27,29)(H,28,30)/b23-15+.
What are the key properties of (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).