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

C16H19N3O6S — CID 172919382

IUPAC2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1OC
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/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+/t12-/m1/s1
InChIKeyDKFSJRHWNMDTRU-VGTRTNLYSA-N
MW381.41 g/mol
LogP1.50
Rot. Bonds7

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

2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 172919382) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID172919382
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1OC
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/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+/t12-/m1/s1
InChIKeyDKFSJRHWNMDTRU-VGTRTNLYSA-N
XLogP1.50
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.50
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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Related Compounds

2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[4-oxo-2-[1-(3,4,5-trimethoxyphenyl)ethenylhydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135510804
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135589085
N-(2-methoxyphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135779978
N-(2-methoxyphenyl)-2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135527947

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 172919382) is 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1OC.
What is the InChIKey of 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DKFSJRHWNMDTRU-VGTRTNLYSA-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/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+/t12-/m1/s1.
What are the key properties of 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 381.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 172919382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).