N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C19H17FN2O2S — CID 97083828

IUPACN-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2S/c20-13-7-5-12(6-8-13)14-9-15(14)21-18(23)10-22-16-3-1-2-4-17(16)25-11-19(22)24/h1-8,14-15H,9-11H2,(H,21,23)/t14-,15+/m1/s1
InChIKeyJDWNZKQULSJCMG-CABCVRRESA-N
MW356.42 g/mol
LogP2.94
Rot. Bonds4

About N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 97083828) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID97083828
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC NameN-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2S/c20-13-7-5-12(6-8-13)14-9-15(14)21-18(23)10-22-16-3-1-2-4-17(16)25-11-19(22)24/h1-8,14-15H,9-11H2,(H,21,23)/t14-,15+/m1/s1
InChIKeyJDWNZKQULSJCMG-CABCVRRESA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 97083828) is N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccccc21)N[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is JDWNZKQULSJCMG-CABCVRRESA-N. The full InChI is InChI=1S/C19H17FN2O2S/c20-13-7-5-12(6-8-13)14-9-15(14)21-18(23)10-22-16-3-1-2-4-17(16)25-11-19(22)24/h1-8,14-15H,9-11H2,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 356.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 97083828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).