methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

C12H12N2O4S — CID 104824888

IUPACmethyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1C(=O)CSC1=O
InChIInChI=1S/C12H12N2O4S/c1-18-11(16)10-7(3-2-4-8(10)13)5-14-9(15)6-19-12(14)17/h2-4H,5-6,13H2,1H3
InChIKeyBTTLNOSUGYBSRC-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate (PubChem CID 104824888) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
PubChem CID104824888
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1C(=O)CSC1=O
InChIInChI=1S/C12H12N2O4S/c1-18-11(16)10-7(3-2-4-8(10)13)5-14-9(15)6-19-12(14)17/h2-4H,5-6,13H2,1H3
InChIKeyBTTLNOSUGYBSRC-UHFFFAOYSA-N
XLogP1.25
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate (CID 104824888) is methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate is COC(=O)c1c(N)cccc1CN1C(=O)CSC1=O.
What is the InChIKey of methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
The InChIKey is BTTLNOSUGYBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-18-11(16)10-7(3-2-4-8(10)13)5-14-9(15)6-19-12(14)17/h2-4H,5-6,13H2,1H3.
What are the key properties of methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate?
methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate has a molecular weight of 280.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 104824888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).