(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C15H10FNO3S — CID 78776780

IUPAC(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)Oc3ccccc3F)cc2N1
InChIInChI=1S/C15H10FNO3S/c16-10-3-1-2-4-12(10)20-15(19)9-5-6-13-11(7-9)17-14(18)8-21-13/h1-7H,8H2,(H,17,18)
InChIKeyQQCSBQCRGMNPPU-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.09
Rot. Bonds2

About (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 78776780) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID78776780
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)Oc3ccccc3F)cc2N1
InChIInChI=1S/C15H10FNO3S/c16-10-3-1-2-4-12(10)20-15(19)9-5-6-13-11(7-9)17-14(18)8-21-13/h1-7H,8H2,(H,17,18)
InChIKeyQQCSBQCRGMNPPU-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7965448
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
N-[2-(difluoromethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51145660
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
2-(2-fluorophenyl)-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]acetamide
CID 110784785
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
N-[2-(2-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 26778059

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 78776780) is (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C1CSc2ccc(C(=O)Oc3ccccc3F)cc2N1.
What is the InChIKey of (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is QQCSBQCRGMNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-10-3-1-2-4-12(10)20-15(19)9-5-6-13-11(7-9)17-14(18)8-21-13/h1-7H,8H2,(H,17,18).
What are the key properties of (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 78776780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).