methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C17H12FNO3S — CID 5000331

IUPACmethyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2
InChIInChI=1S/C17H12FNO3S/c1-22-17(21)11-6-7-14-13(8-11)19-16(20)15(23-14)9-10-4-2-3-5-12(10)18/h2-9H,1H3,(H,19,20)
InChIKeyYXLHSUQMOFGBNC-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.70
Rot. Bonds2

About methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 5000331) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID5000331
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Namemethyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2
InChIInChI=1S/C17H12FNO3S/c1-22-17(21)11-6-7-14-13(8-11)19-16(20)15(23-14)9-10-4-2-3-5-12(10)18/h2-9H,1H3,(H,19,20)
InChIKeyYXLHSUQMOFGBNC-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
(2E)-2-[(2-fluorophenyl)methylidene]-N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373862
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
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
methyl 4-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166135
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 5000331) is methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2.
What is the InChIKey of methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is YXLHSUQMOFGBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c1-22-17(21)11-6-7-14-13(8-11)19-16(20)15(23-14)9-10-4-2-3-5-12(10)18/h2-9H,1H3,(H,19,20).
What are the key properties of methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 5000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).