ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

C12H9Cl2NO2S — CID 68641844

IUPACethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)11-6-10(15-18-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyPQIOJXUZCDVUMW-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.29
Rot. Bonds3

About ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 68641844) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID68641844
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Nameethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)11-6-10(15-18-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyPQIOJXUZCDVUMW-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (CID 68641844) is ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1.
What is the InChIKey of ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is PQIOJXUZCDVUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)11-6-10(15-18-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 302.18 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 68641844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).