2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one

C12H18ClN3O3S — CID 3807231

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one
SMILESCc1nn(C)c(Cl)c1C1SCC(=O)N1CCOCCO
InChIInChI=1S/C12H18ClN3O3S/c1-8-10(11(13)15(2)14-8)12-16(9(18)7-20-12)3-5-19-6-4-17/h12,17H,3-7H2,1-2H3
InChIKeyVQBJQXFQMYYBPP-UHFFFAOYSA-N
MW319.81 g/mol
LogP0.96
Rot. Bonds6

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one (PubChem CID 3807231) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one
PubChem CID3807231
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one
SMILESCc1nn(C)c(Cl)c1C1SCC(=O)N1CCOCCO
InChIInChI=1S/C12H18ClN3O3S/c1-8-10(11(13)15(2)14-8)12-16(9(18)7-20-12)3-5-19-6-4-17/h12,17H,3-7H2,1-2H3
InChIKeyVQBJQXFQMYYBPP-UHFFFAOYSA-N
XLogP0.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one (CID 3807231) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one is Cc1nn(C)c(Cl)c1C1SCC(=O)N1CCOCCO.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is VQBJQXFQMYYBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-8-10(11(13)15(2)14-8)12-16(9(18)7-20-12)3-5-19-6-4-17/h12,17H,3-7H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 319.81 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3807231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).