5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one

C9H10ClN3O2S — CID 12537934

IUPAC5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one
SMILESCN1C(=O)N(c2ccc(Cl)cc2)S(=O)N1C
InChIInChI=1S/C9H10ClN3O2S/c1-11-9(14)13(16(15)12(11)2)8-5-3-7(10)4-6-8/h3-6H,1-2H3
InChIKeySSUPCIXBYVBQFX-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.64
Rot. Bonds1

About 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one

5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one (PubChem CID 12537934) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one
PubChem CID12537934
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one
SMILESCN1C(=O)N(c2ccc(Cl)cc2)S(=O)N1C
InChIInChI=1S/C9H10ClN3O2S/c1-11-9(14)13(16(15)12(11)2)8-5-3-7(10)4-6-8/h3-6H,1-2H3
InChIKeySSUPCIXBYVBQFX-UHFFFAOYSA-N
XLogP1.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one (CID 12537934) is 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one is CN1C(=O)N(c2ccc(Cl)cc2)S(=O)N1C.
What is the InChIKey of 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one?
The InChIKey is SSUPCIXBYVBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-11-9(14)13(16(15)12(11)2)8-5-3-7(10)4-6-8/h3-6H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one?
5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one has a molecular weight of 259.72 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3-dimethyl-1-oxo-1,2,3,5-thiatriazolidin-4-one is sourced from PubChem (CID 12537934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).