4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide

C18H17FN2O2S — CID 20899577

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)20-17(22)9-10-18(23)21-11-12-24-16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,20,22)
InChIKeyFOXRLQLKCMVRQX-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.68
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 20899577) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide
PubChem CID20899577
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)20-17(22)9-10-18(23)21-11-12-24-16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,20,22)
InChIKeyFOXRLQLKCMVRQX-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide (CID 20899577) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is FOXRLQLKCMVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)20-17(22)9-10-18(23)21-11-12-24-16-4-2-1-3-15(16)21/h1-8H,9-12H2,(H,20,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 344.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 20899577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).