2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C16H19N3O6S — CID 135510804

IUPAC2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC=C(NN=C1NC(=O)C(CC(=O)O)S1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12,18H,1,7H2,2-4H3,(H,20,21)(H,17,19,22)
InChIKeyJAFBEKWSTFIACQ-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.25
Rot. Bonds8

About 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135510804) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135510804
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC=C(NN=C1NC(=O)C(CC(=O)O)S1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12,18H,1,7H2,2-4H3,(H,20,21)(H,17,19,22)
InChIKeyJAFBEKWSTFIACQ-UHFFFAOYSA-N
XLogP1.25
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.25
H-Bond Donors ≤ 53
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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Related Compounds

2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621124
2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621269
2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621164

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 135510804) is 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is C=C(NN=C1NC(=O)C(CC(=O)O)S1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JAFBEKWSTFIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12,18H,1,7H2,2-4H3,(H,20,21)(H,17,19,22).
What are the key properties of 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 381.41 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135510804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).