2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H17N3O6S — CID 168620144

IUPAC2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)COc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C16H17N3O6S/c1-2-24-14(22)9-25-11-5-3-4-10(6-11)8-17-19-16-18-15(23)12(26-16)7-13(20)21/h3-6,8,12H,2,7,9H2,1H3,(H,20,21)(H,18,19,23)
InChIKeyCWOAWWLYHDSPHF-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.02
Rot. Bonds8

About 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620144) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620144
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)COc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1
InChIInChI=1S/C16H17N3O6S/c1-2-24-14(22)9-25-11-5-3-4-10(6-11)8-17-19-16-18-15(23)12(26-16)7-13(20)21/h3-6,8,12H,2,7,9H2,1H3,(H,20,21)(H,18,19,23)
InChIKeyCWOAWWLYHDSPHF-UHFFFAOYSA-N
XLogP1.02
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620144) is 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)COc1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1.
What is the InChIKey of 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CWOAWWLYHDSPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-2-24-14(22)9-25-11-5-3-4-10(6-11)8-17-19-16-18-15(23)12(26-16)7-13(20)21/h3-6,8,12H,2,7,9H2,1H3,(H,20,21)(H,18,19,23).
What are the key properties of 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 379.39 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).