(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C21H20FNO5S — CID 51690773

IUPAC(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2ccc(-c3ccc(F)cc3)o2)N1CCO
InChIInChI=1S/C21H20FNO5S/c22-15-7-5-14(6-8-15)19-10-9-16(28-19)13-18-21(25)17-3-1-2-4-20(17)29(26,27)23(18)11-12-24/h1-10,18,21,24-25H,11-13H2/t18-,21-/m1/s1
InChIKeySNNPMMJEHMUKMO-WIYYLYMNSA-N
MW417.46 g/mol
LogP2.73
Rot. Bonds5

About (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51690773) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51690773
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2ccc(-c3ccc(F)cc3)o2)N1CCO
InChIInChI=1S/C21H20FNO5S/c22-15-7-5-14(6-8-15)19-10-9-16(28-19)13-18-21(25)17-3-1-2-4-20(17)29(26,27)23(18)11-12-24/h1-10,18,21,24-25H,11-13H2/t18-,21-/m1/s1
InChIKeySNNPMMJEHMUKMO-WIYYLYMNSA-N
XLogP2.73
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol 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 (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51690773) is (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2ccc(-c3ccc(F)cc3)o2)N1CCO.
What is the InChIKey of (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is SNNPMMJEHMUKMO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H20FNO5S/c22-15-7-5-14(6-8-15)19-10-9-16(28-19)13-18-21(25)17-3-1-2-4-20(17)29(26,27)23(18)11-12-24/h1-10,18,21,24-25H,11-13H2/t18-,21-/m1/s1.
What are the key properties of (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 417.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51690773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).