ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate

C19H17NO2S — CID 139233011

IUPACethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1Cc1ccccc1
InChIInChI=1S/C19H17NO2S/c1-2-22-19(21)17-16(13-14-9-5-3-6-10-14)23-18(20-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyCEKJTIIOEZWQSL-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.58
Rot. Bonds5

About ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate

ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 139233011) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID139233011
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Nameethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)sc1Cc1ccccc1
InChIInChI=1S/C19H17NO2S/c1-2-22-19(21)17-16(13-14-9-5-3-6-10-14)23-18(20-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyCEKJTIIOEZWQSL-UHFFFAOYSA-N
XLogP4.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate (CID 139233011) is ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)sc1Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is CEKJTIIOEZWQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-2-22-19(21)17-16(13-14-9-5-3-6-10-14)23-18(20-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate?
ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139233011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).