2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H17N3O4S — CID 135482564

IUPAC2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=CC(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H17N3O4S/c1-10(3-4-11-5-7-12(23-2)8-6-11)18-19-16-17-15(22)13(24-16)9-14(20)21/h3-8,13H,9H2,1-2H3,(H,20,21)(H,17,19,22)
InChIKeyCGHKPCWBDXTENE-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135482564) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135482564
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=CC(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C16H17N3O4S/c1-10(3-4-11-5-7-12(23-2)8-6-11)18-19-16-17-15(22)13(24-16)9-14(20)21/h3-8,13H,9H2,1-2H3,(H,20,21)(H,17,19,22)
InChIKeyCGHKPCWBDXTENE-UHFFFAOYSA-N
XLogP2.15
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.15
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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Related Compounds

2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135757284
2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697
2-[2-[(2-hydroxy-7-methoxynaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621911
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135616469
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135482564) is 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C=CC(C)=NN=C2NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CGHKPCWBDXTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10(3-4-11-5-7-12(23-2)8-6-11)18-19-16-17-15(22)13(24-16)9-14(20)21/h3-8,13H,9H2,1-2H3,(H,20,21)(H,17,19,22).
What are the key properties of 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 347.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135482564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).