5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one

C17H19ClN2O2S — CID 2863075

IUPAC5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one
SMILESCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C17H19ClN2O2S/c1-3-6-11-9-17(2,22-15(11)21)14-10-23-16(20-14)19-13-8-5-4-7-12(13)18/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,19,20)
InChIKeyFLXZKXXLGLNOEG-UHFFFAOYSA-N
MW350.87 g/mol
LogP5.12
Rot. Bonds5

About 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one

5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one (PubChem CID 2863075) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one
PubChem CID2863075
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one
SMILESCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C17H19ClN2O2S/c1-3-6-11-9-17(2,22-15(11)21)14-10-23-16(20-14)19-13-8-5-4-7-12(13)18/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,19,20)
InChIKeyFLXZKXXLGLNOEG-UHFFFAOYSA-N
XLogP5.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one?
The IUPAC name of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one (CID 2863075) is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one.
What is the SMILES notation for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one?
The canonical SMILES for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one is CCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O.
What is the InChIKey of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one?
The InChIKey is FLXZKXXLGLNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-3-6-11-9-17(2,22-15(11)21)14-10-23-16(20-14)19-13-8-5-4-7-12(13)18/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one?
5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one has a molecular weight of 350.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one is sourced from PubChem (CID 2863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).