2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one

C22H23Cl3N2O6S2 — CID 167708402

IUPAC2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
SMILESCN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1.CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C11H11Cl2NO3S.C11H12ClNO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7;1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-3,6,11H,4-5H2,1H3;2-5,11H,6-7H2,1H3
InChIKeyZLNLGHATAARYBQ-UHFFFAOYSA-N
MW581.93 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one

2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one (PubChem CID 167708402) has the molecular formula C22H23Cl3N2O6S2 and a molecular weight of 581.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
PubChem CID167708402
Molecular FormulaC22H23Cl3N2O6S2
Molecular Weight581.93 g/mol
Exact Mass580.01
IUPAC Name2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
SMILESCN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1.CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C11H11Cl2NO3S.C11H12ClNO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7;1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-3,6,11H,4-5H2,1H3;2-5,11H,6-7H2,1H3
InChIKeyZLNLGHATAARYBQ-UHFFFAOYSA-N
XLogP3.88
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.93
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-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 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one (CID 167708402) is 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one is CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1.CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one?
The InChIKey is ZLNLGHATAARYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S.C11H12ClNO3S/c1-14-10(15)4-5-18(16,17)11(14)7-2-3-8(12)9(13)6-7;1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-3,6,11H,4-5H2,1H3;2-5,11H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one?
2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one has a molecular weight of 581.93 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one;2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one is sourced from PubChem (CID 167708402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).