methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

C18H15FN2O5S — CID 91886960

IUPACmethyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(NC(C)=O)cc2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C18H15FN2O5S/c1-11(22)20-13-4-6-14(7-5-13)21-10-17(18(23)26-2)27(24,25)16-8-3-12(19)9-15(16)21/h3-10H,1-2H3,(H,20,22)
InChIKeyCHUFXRSYGYXNQN-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.72
Rot. Bonds3

About methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate

methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (PubChem CID 91886960) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
PubChem CID91886960
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Namemethyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(NC(C)=O)cc2)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C18H15FN2O5S/c1-11(22)20-13-4-6-14(7-5-13)21-10-17(18(23)26-2)27(24,25)16-8-3-12(19)9-15(16)21/h3-10H,1-2H3,(H,20,22)
InChIKeyCHUFXRSYGYXNQN-UHFFFAOYSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
methyl 7-fluoro-1,1-dioxo-4-(4-propan-2-ylphenyl)-1λ6,4-benzothiazine-2-carboxylate
CID 50927970
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927981
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563
4-(3,4-dimethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125323
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
N-(4-acetamidophenyl)-5-fluoro-2-methoxybenzamide
CID 31063829
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate (CID 91886960) is methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is COC(=O)C1=CN(c2ccc(NC(C)=O)cc2)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
The InChIKey is CHUFXRSYGYXNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c1-11(22)20-13-4-6-14(7-5-13)21-10-17(18(23)26-2)27(24,25)16-8-3-12(19)9-15(16)21/h3-10H,1-2H3,(H,20,22).
What are the key properties of methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate?
methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetamidophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 91886960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).