(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C12H12N2O3S — CID 138376662

IUPAC(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(O)c(OCC)c2)S1
InChIInChI=1S/C12H12N2O3S/c1-2-17-9-5-7(3-4-8(9)15)6-10-11(16)14-12(13)18-10/h3-6,15H,2H2,1H3,(H2,13,14,16)/b10-6-
InChIKeyIRMVONTZDFRSQY-POHAHGRESA-N
MW264.31 g/mol
LogP1.93
Rot. Bonds3

About (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 138376662) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID138376662
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(O)c(OCC)c2)S1
InChIInChI=1S/C12H12N2O3S/c1-2-17-9-5-7(3-4-8(9)15)6-10-11(16)14-12(13)18-10/h3-6,15H,2H2,1H3,(H2,13,14,16)/b10-6-
InChIKeyIRMVONTZDFRSQY-POHAHGRESA-N
XLogP1.93
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 138376662) is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc(O)c(OCC)c2)S1.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is IRMVONTZDFRSQY-POHAHGRESA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-9-5-7(3-4-8(9)15)6-10-11(16)14-12(13)18-10/h3-6,15H,2H2,1H3,(H2,13,14,16)/b10-6-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 138376662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).