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

C24H17ClFNO4S — CID 166061398

IUPACphenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1
InChIInChI=1S/C24H17ClFNO4S/c25-18-7-4-8-19(26)17(18)12-27-20-11-16(9-10-22(20)32-14-23(27)29)24(30)31-13-21(28)15-5-2-1-3-6-15/h1-11H,12-14H2
InChIKeyPVYFFHVXFKRVTH-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.16
Rot. Bonds6

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

phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 166061398) has the molecular formula C24H17ClFNO4S and a molecular weight of 469.92 g/mol. Its IUPAC name is phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namephenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID166061398
Molecular FormulaC24H17ClFNO4S
Molecular Weight469.92 g/mol
Exact Mass469.06
IUPAC Namephenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1
InChIInChI=1S/C24H17ClFNO4S/c25-18-7-4-8-19(26)17(18)12-27-20-11-16(9-10-22(20)32-14-23(27)29)24(30)31-13-21(28)15-5-2-1-3-6-15/h1-11H,12-14H2
InChIKeyPVYFFHVXFKRVTH-UHFFFAOYSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579289
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822284
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 142502388
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (CID 166061398) is phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1.
What is the InChIKey of phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is PVYFFHVXFKRVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO4S/c25-18-7-4-8-19(26)17(18)12-27-20-11-16(9-10-22(20)32-14-23(27)29)24(30)31-13-21(28)15-5-2-1-3-6-15/h1-11H,12-14H2.
What are the key properties of phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 469.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 166061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).