methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate

C18H17NO3S — CID 3394424

IUPACmethyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO3S/c1-22-18(21)15-9-7-14(8-10-15)17-19(16(20)12-23-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3
InChIKeyLCGQEERJQFLNLJ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.25
Rot. Bonds4

About methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate

methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate (PubChem CID 3394424) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
PubChem CID3394424
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namemethyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO3S/c1-22-18(21)15-9-7-14(8-10-15)17-19(16(20)12-23-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3
InChIKeyLCGQEERJQFLNLJ-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate?
The IUPAC name of methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate (CID 3394424) is methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate is COC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate?
The InChIKey is LCGQEERJQFLNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-18(21)15-9-7-14(8-10-15)17-19(16(20)12-23-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3.
What are the key properties of methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate?
methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate has a molecular weight of 327.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 3394424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).