4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C17H14N4O4S2 — CID 135599492

IUPAC4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N4O4S2/c22-14(19-11-5-3-10(4-6-11)16(24)25)8-13-15(23)20-17(27-13)21-18-9-12-2-1-7-26-12/h1-7,9,13H,8H2,(H,19,22)(H,24,25)(H,20,21,23)/b18-9+
InChIKeyCISFWUCVEZZPFC-GIJQJNRQSA-N
MW402.46 g/mol
LogP2.40
Rot. Bonds6

About 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 135599492) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID135599492
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14N4O4S2/c22-14(19-11-5-3-10(4-6-11)16(24)25)8-13-15(23)20-17(27-13)21-18-9-12-2-1-7-26-12/h1-7,9,13H,8H2,(H,19,22)(H,24,25)(H,20,21,23)/b18-9+
InChIKeyCISFWUCVEZZPFC-GIJQJNRQSA-N
XLogP2.40
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
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

N-(3,4-dichlorophenyl)-2-[4-oxo-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135430101
2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 136719061
4-[[2-[(2E,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135852296
2-[(2Z,5R)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135794990
N-(4-acetylphenyl)-2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135457282
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135703936
4-[[2-[(2E,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659655
2-[2-(ethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135510892
N-(4-acetylphenyl)-2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135868040
2-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135525821

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 135599492) is 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is CISFWUCVEZZPFC-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-14(19-11-5-3-10(4-6-11)16(24)25)8-13-15(23)20-17(27-13)21-18-9-12-2-1-7-26-12/h1-7,9,13H,8H2,(H,19,22)(H,24,25)(H,20,21,23)/b18-9+.
What are the key properties of 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 402.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135599492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).