2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid

C11H11F2NO4S — CID 62865405

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-1-3-19(17,18)4-2-14/h5-6H,1-4H2,(H,15,16)
InChIKeyFPYJQHARCTVQID-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.90
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid (PubChem CID 62865405) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid
PubChem CID62865405
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-1-3-19(17,18)4-2-14/h5-6H,1-4H2,(H,15,16)
InChIKeyFPYJQHARCTVQID-UHFFFAOYSA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid 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 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid (CID 62865405) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid?
The InChIKey is FPYJQHARCTVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-8-5-7(11(15)16)10(6-9(8)13)14-1-3-19(17,18)4-2-14/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid has a molecular weight of 291.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 62865405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).