2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H15N3O4S — CID 135514058

IUPAC2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C14H15N3O4S/c1-8(9-4-3-5-10(6-9)21-2)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/b16-8+
InChIKeyWFUUDTJOKKEOMJ-LZYBPNLTSA-N
MW321.36 g/mol
LogP1.48
Rot. Bonds5

About 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135514058) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135514058
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C14H15N3O4S/c1-8(9-4-3-5-10(6-9)21-2)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/b16-8+
InChIKeyWFUUDTJOKKEOMJ-LZYBPNLTSA-N
XLogP1.48
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135514058) is 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)c1.
What is the InChIKey of 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WFUUDTJOKKEOMJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(9-4-3-5-10(6-9)21-2)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/b16-8+.
What are the key properties of 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135514058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).