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

C13H13ClN2O2S — CID 1133638

IUPACethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyLECABASQVIMJIL-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 1133638) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID1133638
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyLECABASQVIMJIL-UHFFFAOYSA-N
XLogP3.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate (CID 1133638) is ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is LECABASQVIMJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-18-12(17)7-11-8-19-13(16-11)15-10-5-3-9(14)4-6-10/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-chloroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 296.78 g/mol, XLogP of 3.65, 5 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)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).