methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

C12H12N2O3S — CID 3148582

IUPACmethyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SCC(=O)N2C)cc1
InChIInChI=1S/C12H12N2O3S/c1-14-10(15)7-18-12(14)13-9-5-3-8(4-6-9)11(16)17-2/h3-6H,7H2,1-2H3/b13-12-
InChIKeySSOJYHQDBSPUGO-SEYXRHQNSA-N
MW264.31 g/mol
LogP1.67
Rot. Bonds2

About methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (PubChem CID 3148582) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
PubChem CID3148582
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SCC(=O)N2C)cc1
InChIInChI=1S/C12H12N2O3S/c1-14-10(15)7-18-12(14)13-9-5-3-8(4-6-9)11(16)17-2/h3-6H,7H2,1-2H3/b13-12-
InChIKeySSOJYHQDBSPUGO-SEYXRHQNSA-N
XLogP1.67
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (CID 3148582) is methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is COC(=O)c1ccc(/N=C2\SCC(=O)N2C)cc1.
What is the InChIKey of methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The InChIKey is SSOJYHQDBSPUGO-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-14-10(15)7-18-12(14)13-9-5-3-8(4-6-9)11(16)17-2/h3-6H,7H2,1-2H3/b13-12-.
What are the key properties of methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is sourced from PubChem (CID 3148582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).