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

C13H11ClN2O5S — CID 653156

IUPACmethyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)CSC2=O)ccc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-21-12(19)8-4-7(2-3-9(8)14)15-10(17)5-16-11(18)6-22-13(16)20/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyWWQRYCMEXRWJEC-UHFFFAOYSA-N
MW342.76 g/mol
LogP1.76
Rot. Bonds4

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

methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate (PubChem CID 653156) has the molecular formula C13H11ClN2O5S and a molecular weight of 342.76 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
PubChem CID653156
Molecular FormulaC13H11ClN2O5S
Molecular Weight342.76 g/mol
Exact Mass342.01
IUPAC Namemethyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)CSC2=O)ccc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-21-12(19)8-4-7(2-3-9(8)14)15-10(17)5-16-11(18)6-22-13(16)20/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyWWQRYCMEXRWJEC-UHFFFAOYSA-N
XLogP1.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 51.76
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-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate (CID 653156) is methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)CSC2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
The InChIKey is WWQRYCMEXRWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S/c1-21-12(19)8-4-7(2-3-9(8)14)15-10(17)5-16-11(18)6-22-13(16)20/h2-4H,5-6H2,1H3,(H,15,17).
What are the key properties of methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate has a molecular weight of 342.76 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 653156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).