2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C17H23N3O3S — CID 136892736

IUPAC2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3S/c1-9(17-6-10-2-11(7-17)4-12(3-10)8-17)19-20-16-18-15(23)13(24-16)5-14(21)22/h10-13H,2-8H2,1H3,(H,21,22)(H,18,20,23)/b19-9-/t10?,11?,12?,13-,17?/m0/s1
InChIKeyPRXGKFOECRVXLF-UHEMPFSSSA-N
MW349.46 g/mol
LogP2.64
Rot. Bonds4

About 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136892736) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136892736
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3S/c1-9(17-6-10-2-11(7-17)4-12(3-10)8-17)19-20-16-18-15(23)13(24-16)5-14(21)22/h10-13H,2-8H2,1H3,(H,21,22)(H,18,20,23)/b19-9-/t10?,11?,12?,13-,17?/m0/s1
InChIKeyPRXGKFOECRVXLF-UHEMPFSSSA-N
XLogP2.64
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[2-(nonan-5-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135515784
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752
2-[(2E)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137249079
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2E,5R)-2-[(4-ethylcyclohexylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135831019

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136892736) is 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PRXGKFOECRVXLF-UHEMPFSSSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-9(17-6-10-2-11(7-17)4-12(3-10)8-17)19-20-16-18-15(23)13(24-16)5-14(21)22/h10-13H,2-8H2,1H3,(H,21,22)(H,18,20,23)/b19-9-/t10?,11?,12?,13-,17?/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 349.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-1-(1-adamantyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136892736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).