N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C19H18BrFN2O2S — CID 52572827

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H18BrFN2O2S/c1-2-22(10-13-9-14(20)7-8-15(13)21)18(24)11-23-16-5-3-4-6-17(16)26-12-19(23)25/h3-9H,2,10-12H2,1H3
InChIKeyJWKYVWRWOIPCII-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.08
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 52572827) has the molecular formula C19H18BrFN2O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID52572827
Molecular FormulaC19H18BrFN2O2S
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H18BrFN2O2S/c1-2-22(10-13-9-14(20)7-8-15(13)21)18(24)11-23-16-5-3-4-6-17(16)26-12-19(23)25/h3-9H,2,10-12H2,1H3
InChIKeyJWKYVWRWOIPCII-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 52572827) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is CCN(Cc1cc(Br)ccc1F)C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is JWKYVWRWOIPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S/c1-2-22(10-13-9-14(20)7-8-15(13)21)18(24)11-23-16-5-3-4-6-17(16)26-12-19(23)25/h3-9H,2,10-12H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 437.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 52572827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).