2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one

C12H18ClN3O2S — CID 3607730

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)CSC1c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O2S/c1-4-18-6-5-16-9(17)7-19-12(16)10-8(2)14-15(3)11(10)13/h12H,4-7H2,1-3H3
InChIKeyDQOFCBRKYGBHAJ-UHFFFAOYSA-N
MW303.82 g/mol
LogP1.99
Rot. Bonds5

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one (PubChem CID 3607730) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.82 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
PubChem CID3607730
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.82 g/mol
Exact Mass303.08
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)CSC1c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O2S/c1-4-18-6-5-16-9(17)7-19-12(16)10-8(2)14-15(3)11(10)13/h12H,4-7H2,1-3H3
InChIKeyDQOFCBRKYGBHAJ-UHFFFAOYSA-N
XLogP1.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxyethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one (CID 3607730) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one is CCOCCN1C(=O)CSC1c1c(C)nn(C)c1Cl.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
The InChIKey is DQOFCBRKYGBHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-4-18-6-5-16-9(17)7-19-12(16)10-8(2)14-15(3)11(10)13/h12H,4-7H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one has a molecular weight of 303.82 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3607730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).