[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid

C12H15BrFN3O4S — CID 135126002

IUPAC[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=NC(C)(c2cc(Br)ccc2F)CS1(O)O
InChIInChI=1S/C12H15BrFN3O4S/c1-12(8-5-7(13)3-4-9(8)14)6-22(20,21)17(2)10(16-12)15-11(18)19/h3-5,20-21H,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyYUQJMVNQJQIUPB-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.04
Rot. Bonds1

About [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid

[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid (PubChem CID 135126002) has the molecular formula C12H15BrFN3O4S and a molecular weight of 396.24 g/mol. Its IUPAC name is [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
PubChem CID135126002
Molecular FormulaC12H15BrFN3O4S
Molecular Weight396.24 g/mol
Exact Mass395.00
IUPAC Name[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=NC(C)(c2cc(Br)ccc2F)CS1(O)O
InChIInChI=1S/C12H15BrFN3O4S/c1-12(8-5-7(13)3-4-9(8)14)6-22(20,21)17(2)10(16-12)15-11(18)19/h3-5,20-21H,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyYUQJMVNQJQIUPB-UHFFFAOYSA-N
XLogP3.04
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic 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 [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The IUPAC name of [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid (CID 135126002) is [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid.
What is the SMILES notation for [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The canonical SMILES for [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid is CN1C(NC(=O)O)=NC(C)(c2cc(Br)ccc2F)CS1(O)O.
What is the InChIKey of [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The InChIKey is YUQJMVNQJQIUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O4S/c1-12(8-5-7(13)3-4-9(8)14)6-22(20,21)17(2)10(16-12)15-11(18)19/h3-5,20-21H,6H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid has a molecular weight of 396.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid is sourced from PubChem (CID 135126002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).