2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

C26H23FN2O2S — CID 3571400

IUPAC2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2
InChIInChI=1S/C26H23FN2O2S/c1-17(11-12-18-7-3-2-4-8-18)28-25(30)20-13-14-23-22(15-20)29-26(31)24(32-23)16-19-9-5-6-10-21(19)27/h2-10,13-17H,11-12H2,1H3,(H,28,30)(H,29,31)
InChIKeyTWDCPQZWTOWLMQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.66
Rot. Bonds6

About 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3571400) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3571400
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2
InChIInChI=1S/C26H23FN2O2S/c1-17(11-12-18-7-3-2-4-8-18)28-25(30)20-13-14-23-22(15-20)29-26(31)24(32-23)16-19-9-5-6-10-21(19)27/h2-10,13-17H,11-12H2,1H3,(H,28,30)(H,29,31)
InChIKeyTWDCPQZWTOWLMQ-UHFFFAOYSA-N
XLogP5.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.66
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

(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92667046
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
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-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
(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
(2E)-2-[(2-fluorophenyl)methylidene]-N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373862
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide (CID 3571400) is 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2.
What is the InChIKey of 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is TWDCPQZWTOWLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-17(11-12-18-7-3-2-4-8-18)28-25(30)20-13-14-23-22(15-20)29-26(31)24(32-23)16-19-9-5-6-10-21(19)27/h2-10,13-17H,11-12H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylidene]-3-oxo-N-(4-phenylbutan-2-yl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3571400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).