2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C17H15N3O3S — CID 136799722

IUPAC2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc2ccccc2c1
InChIInChI=1S/C17H15N3O3S/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-17-18-16(23)14(24-17)9-15(21)22/h2-8,14H,9H2,1H3,(H,21,22)(H,18,20,23)/b19-10+/t14-/m0/s1
InChIKeyRLVBMKVIIBPSBY-FVOVHSBVSA-N
MW341.39 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136799722) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136799722
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc2ccccc2c1
InChIInChI=1S/C17H15N3O3S/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-17-18-16(23)14(24-17)9-15(21)22/h2-8,14H,9H2,1H3,(H,21,22)(H,18,20,23)/b19-10+/t14-/m0/s1
InChIKeyRLVBMKVIIBPSBY-FVOVHSBVSA-N
XLogP2.63
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.63
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-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
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-[(5S)-2-(1-naphthalen-1-ylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137195614
(2E,5R)-5-methyl-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136728737
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136918321
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136799722) is 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RLVBMKVIIBPSBY-FVOVHSBVSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-17-18-16(23)14(24-17)9-15(21)22/h2-8,14H,9H2,1H3,(H,21,22)(H,18,20,23)/b19-10+/t14-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 2.63, 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-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136799722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).