methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate

C14H16N2O4S — CID 135511624

IUPACmethyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCOc1ccc(/N=C2/NC(=O)SC2CC(=O)OC)cc1
InChIInChI=1S/C14H16N2O4S/c1-3-20-10-6-4-9(5-7-10)15-13-11(8-12(17)19-2)21-14(18)16-13/h4-7,11H,3,8H2,1-2H3,(H,15,16,18)
InChIKeySGUTWKILHKAHKU-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate

methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135511624) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135511624
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCOc1ccc(/N=C2/NC(=O)SC2CC(=O)OC)cc1
InChIInChI=1S/C14H16N2O4S/c1-3-20-10-6-4-9(5-7-10)15-13-11(8-12(17)19-2)21-14(18)16-13/h4-7,11H,3,8H2,1-2H3,(H,15,16,18)
InChIKeySGUTWKILHKAHKU-UHFFFAOYSA-N
XLogP2.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate (CID 135511624) is methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate is CCOc1ccc(/N=C2/NC(=O)SC2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is SGUTWKILHKAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-20-10-6-4-9(5-7-10)15-13-11(8-12(17)19-2)21-14(18)16-13/h4-7,11H,3,8H2,1-2H3,(H,15,16,18).
What are the key properties of methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate?
methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 308.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135511624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).