3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one

C18H21ClN2O2S — CID 2871819

IUPAC3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C18H21ClN2O2S/c1-3-4-7-12-10-18(2,23-16(12)22)15-11-24-17(21-15)20-14-9-6-5-8-13(14)19/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21)
InChIKeyKQRNFZDKZGTCJL-UHFFFAOYSA-N
MW364.90 g/mol
LogP5.51
Rot. Bonds6

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

3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (PubChem CID 2871819) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
PubChem CID2871819
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C18H21ClN2O2S/c1-3-4-7-12-10-18(2,23-16(12)22)15-11-24-17(21-15)20-14-9-6-5-8-13(14)19/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21)
InChIKeyKQRNFZDKZGTCJL-UHFFFAOYSA-N
XLogP5.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-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 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The IUPAC name of 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (CID 2871819) is 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.
What is the SMILES notation for 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The canonical SMILES for 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is CCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O.
What is the InChIKey of 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The InChIKey is KQRNFZDKZGTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-3-4-7-12-10-18(2,23-16(12)22)15-11-24-17(21-15)20-14-9-6-5-8-13(14)19/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21).
What are the key properties of 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one has a molecular weight of 364.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 2871819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).