2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid

C15H16FNO3S — CID 22284663

IUPAC2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid
SMILESCC(C)C1SC=C(c2ccc(F)cc2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H16FNO3S/c1-9(2)14-15(20)17(7-13(18)19)12(8-21-14)10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,18,19)
InChIKeyLFMBJKPEUPJHLB-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid

2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid (PubChem CID 22284663) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid
PubChem CID22284663
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid
SMILESCC(C)C1SC=C(c2ccc(F)cc2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H16FNO3S/c1-9(2)14-15(20)17(7-13(18)19)12(8-21-14)10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,18,19)
InChIKeyLFMBJKPEUPJHLB-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid (CID 22284663) is 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid is CC(C)C1SC=C(c2ccc(F)cc2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid?
The InChIKey is LFMBJKPEUPJHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-9(2)14-15(20)17(7-13(18)19)12(8-21-14)10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid?
2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1,4-thiazin-4-yl]acetic acid is sourced from PubChem (CID 22284663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).