2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H19N3O4S — CID 168600679

IUPAC2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)10-6-4-5-9(13(10)22)8-17-19-15-18-14(23)11(24-15)7-12(20)21/h4-6,8,11,22H,7H2,1-3H3,(H,20,21)(H,18,19,23)
InChIKeySXKNHUJRUUYQLP-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.09
Rot. Bonds4

About 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168600679) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168600679
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)10-6-4-5-9(13(10)22)8-17-19-15-18-14(23)11(24-15)7-12(20)21/h4-6,8,11,22H,7H2,1-3H3,(H,20,21)(H,18,19,23)
InChIKeySXKNHUJRUUYQLP-UHFFFAOYSA-N
XLogP2.09
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[[2-(2-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620541
2-[2-[(2-bromo-3-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622475
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[[2-(benzenesulfonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620734
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410311
2-[(2Z,5R)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135794990
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168600679) is 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)c1cccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1O.
What is the InChIKey of 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SXKNHUJRUUYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2,3)10-6-4-5-9(13(10)22)8-17-19-15-18-14(23)11(24-15)7-12(20)21/h4-6,8,11,22H,7H2,1-3H3,(H,20,21)(H,18,19,23).
What are the key properties of 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168600679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).