5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one

C12H14N2O2S — CID 150009469

IUPAC5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1
InChIInChI=1S/C12H14N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(13)17-10/h3-6,10H,2,7H2,1H3,(H2,13,14,15)
InChIKeyBXAFQNAEYXEBHY-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.79
Rot. Bonds4

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

5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 150009469) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID150009469
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1
InChIInChI=1S/C12H14N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(13)17-10/h3-6,10H,2,7H2,1H3,(H2,13,14,15)
InChIKeyBXAFQNAEYXEBHY-UHFFFAOYSA-N
XLogP1.79
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one (CID 150009469) is 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is BXAFQNAEYXEBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(13)17-10/h3-6,10H,2,7H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one?
5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 250.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 150009469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).