ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate

C13H15ClN2O2S — CID 155815144

IUPACethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(Nc2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H15ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyNVBUWYBHVQAIDG-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.18
Rot. Bonds4

About ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 155815144) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID155815144
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Nameethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(Nc2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H15ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,15,16)
InChIKeyNVBUWYBHVQAIDG-UHFFFAOYSA-N
XLogP3.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate 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 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 155815144) is ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate is CCOC(=O)CC1CSC(Nc2ccc(Cl)cc2)=N1.
What is the InChIKey of ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is NVBUWYBHVQAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,11H,2,7-8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 298.80 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloroanilino)-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 155815144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).