methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate

C18H16N2O4S — CID 4736005

IUPACmethyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)13-9-5-6-10-14(13)19-15-16(21)20(18(23)25-15)11-12-7-3-2-4-8-12/h2-10,15,19H,11H2,1H3
InChIKeyLKFDVJXZDVVWNJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate

methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate (PubChem CID 4736005) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
PubChem CID4736005
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)13-9-5-6-10-14(13)19-15-16(21)20(18(23)25-15)11-12-7-3-2-4-8-12/h2-10,15,19H,11H2,1H3
InChIKeyLKFDVJXZDVVWNJ-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The IUPAC name of methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate (CID 4736005) is methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate is COC(=O)c1ccccc1NC1SC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
The InChIKey is LKFDVJXZDVVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-17(22)13-9-5-6-10-14(13)19-15-16(21)20(18(23)25-15)11-12-7-3-2-4-8-12/h2-10,15,19H,11H2,1H3.
What are the key properties of methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate?
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate is sourced from PubChem (CID 4736005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).