ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C14H15Cl2NO2S — CID 143212161

IUPACethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@H]1CSC(CCc2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C14H15Cl2NO2S/c1-2-19-14(18)12-8-20-13(17-12)7-6-9-10(15)4-3-5-11(9)16/h3-5,12H,2,6-8H2,1H3/t12-/m1/s1
InChIKeyZZQJFXXMUWQYSE-GFCCVEGCSA-N
MW332.25 g/mol
LogP4.00
Rot. Bonds5

About ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 143212161) has the molecular formula C14H15Cl2NO2S and a molecular weight of 332.25 g/mol. Its IUPAC name is ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID143212161
Molecular FormulaC14H15Cl2NO2S
Molecular Weight332.25 g/mol
Exact Mass331.02
IUPAC Nameethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@H]1CSC(CCc2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C14H15Cl2NO2S/c1-2-19-14(18)12-8-20-13(17-12)7-6-9-10(15)4-3-5-11(9)16/h3-5,12H,2,6-8H2,1H3/t12-/m1/s1
InChIKeyZZQJFXXMUWQYSE-GFCCVEGCSA-N
XLogP4.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 143212161) is ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@H]1CSC(CCc2c(Cl)cccc2Cl)=N1.
What is the InChIKey of ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is ZZQJFXXMUWQYSE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15Cl2NO2S/c1-2-19-14(18)12-8-20-13(17-12)7-6-9-10(15)4-3-5-11(9)16/h3-5,12H,2,6-8H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 332.25 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[2-(2,6-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143212161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).