6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

C17H14FNO2S — CID 52944868

IUPAC6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C17H14FNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3
InChIKeyKNGLSCNMRXDKCT-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.58
Rot. Bonds2

About 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52944868) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52944868
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1
InChIInChI=1S/C17H14FNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3
InChIKeyKNGLSCNMRXDKCT-UHFFFAOYSA-N
XLogP4.58
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52944868) is 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is CC(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1.
What is the InChIKey of 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is KNGLSCNMRXDKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3.
What are the key properties of 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 315.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52944868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).