ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

C19H21ClN2O4S — CID 2871820

IUPACethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC)CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyHKWSHDBAKRETSE-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.66
Rot. Bonds6

About ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 2871820) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID2871820
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nameethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC)CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyHKWSHDBAKRETSE-UHFFFAOYSA-N
XLogP4.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate 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 ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (CID 2871820) is ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1(CC)CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O.
What is the InChIKey of ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is HKWSHDBAKRETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 2871820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).