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

C15H18N4O3S — CID 142410311

IUPAC2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)nc1
InChIInChI=1S/C15H18N4O3S/c1-15(2,3)9-4-5-10(16-7-9)8-17-19-14-18-13(22)11(23-14)6-12(20)21/h4-5,7-8,11H,6H2,1-3H3,(H,20,21)(H,18,19,22)/b17-8+
InChIKeyNBBQKFARLPNUNB-CAOOACKPSA-N
MW334.40 g/mol
LogP1.78
Rot. Bonds4

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

2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410311) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410311
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)nc1
InChIInChI=1S/C15H18N4O3S/c1-15(2,3)9-4-5-10(16-7-9)8-17-19-14-18-13(22)11(23-14)6-12(20)21/h4-5,7-8,11H,6H2,1-3H3,(H,20,21)(H,18,19,22)/b17-8+
InChIKeyNBBQKFARLPNUNB-CAOOACKPSA-N
XLogP1.78
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.78
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-(2-methylbutan-2-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172942658
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168600679
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-[(4-tert-butylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622286
2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135500857
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[4-oxo-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622004

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 142410311) is 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)nc1.
What is the InChIKey of 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is NBBQKFARLPNUNB-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-15(2,3)9-4-5-10(16-7-9)8-17-19-14-18-13(22)11(23-14)6-12(20)21/h4-5,7-8,11H,6H2,1-3H3,(H,20,21)(H,18,19,22)/b17-8+.
What are the key properties of 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(5-tert-butyl-2-pyridinyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).