4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

C16H18N4O5S — CID 172967180

IUPAC4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1SC(=N/N=C/c2ccccc2O)NC1=O
InChIInChI=1S/C16H18N4O5S/c21-11-5-2-1-4-10(11)9-18-20-16-19-15(25)12(26-16)8-13(22)17-7-3-6-14(23)24/h1-2,4-5,9,12,21H,3,6-8H2,(H,17,22)(H,23,24)(H,19,20,25)/b18-9+
InChIKeyGENFDQSXVYCDEC-GIJQJNRQSA-N
MW378.41 g/mol
LogP0.68
Rot. Bonds8

About 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (PubChem CID 172967180) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
PubChem CID172967180
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1SC(=N/N=C/c2ccccc2O)NC1=O
InChIInChI=1S/C16H18N4O5S/c21-11-5-2-1-4-10(11)9-18-20-16-19-15(25)12(26-16)8-13(22)17-7-3-6-14(23)24/h1-2,4-5,9,12,21H,3,6-8H2,(H,17,22)(H,23,24)(H,19,20,25)/b18-9+
InChIKeyGENFDQSXVYCDEC-GIJQJNRQSA-N
XLogP0.68
TPSA140.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2Z,5R)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135827584
2-[[2-[2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135417432
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135851594
2-[[2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135798610
(2S)-2-[[2-[(2Z,5S)-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135858296
2-[(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135488410
3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135847123
(2E,5R)-5-benzyl-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135851356
3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135759941
2-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135525821
N-(3-chloro-2-methylphenyl)-2-[(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135736524

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (CID 172967180) is 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CC1SC(=N/N=C/c2ccccc2O)NC1=O.
What is the InChIKey of 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The InChIKey is GENFDQSXVYCDEC-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18N4O5S/c21-11-5-2-1-4-10(11)9-18-20-16-19-15(25)12(26-16)8-13(22)17-7-3-6-14(23)24/h1-2,4-5,9,12,21H,3,6-8H2,(H,17,22)(H,23,24)(H,19,20,25)/b18-9+.
What are the key properties of 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid has a molecular weight of 378.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 172967180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).