ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate

C23H27NO3S — CID 508436

IUPACethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3
InChIKeyLHUSIXKOKHBCOS-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.90
Rot. Bonds6

About ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate

ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate (PubChem CID 508436) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate
PubChem CID508436
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Nameethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3
InChIKeyLHUSIXKOKHBCOS-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate (CID 508436) is ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is LHUSIXKOKHBCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate?
ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 397.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 508436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).