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

C19H23N3O5S — CID 136914450

IUPAC2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)CCCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C19H23N3O5S/c1-3-27-17(25)6-4-5-13-7-9-14(10-8-13)12(2)21-22-19-20-18(26)15(28-19)11-16(23)24/h7-10,15H,3-6,11H2,1-2H3,(H,23,24)(H,20,22,26)
InChIKeyXXMOIKDORPMYBC-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.36
Rot. Bonds9

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

2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136914450) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136914450
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)CCCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C19H23N3O5S/c1-3-27-17(25)6-4-5-13-7-9-14(10-8-13)12(2)21-22-19-20-18(26)15(28-19)11-16(23)24/h7-10,15H,3-6,11H2,1-2H3,(H,23,24)(H,20,22,26)
InChIKeyXXMOIKDORPMYBC-UHFFFAOYSA-N
XLogP2.36
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
2-[(2E)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137249079
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135643574
2-[2-(nonan-5-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135515784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136914450) is 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)CCCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XXMOIKDORPMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-27-17(25)6-4-5-13-7-9-14(10-8-13)12(2)21-22-19-20-18(26)15(28-19)11-16(23)24/h7-10,15H,3-6,11H2,1-2H3,(H,23,24)(H,20,22,26).
What are the key properties of 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 405.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136914450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).