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

C19H23N3O3S — CID 135883752

IUPAC2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H23N3O3S/c1-12(21-22-19-20-18(25)16(26-19)11-17(23)24)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,23,24)(H,20,22,25)/b21-12-/t16-/m0/s1
InChIKeyKYQDZXGCFSPFJL-IXGURIBZSA-N
MW373.48 g/mol
LogP3.52
Rot. Bonds5

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

2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135883752) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135883752
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H23N3O3S/c1-12(21-22-19-20-18(25)16(26-19)11-17(23)24)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,23,24)(H,20,22,25)/b21-12-/t16-/m0/s1
InChIKeyKYQDZXGCFSPFJL-IXGURIBZSA-N
XLogP3.52
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.52
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-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[(2Z)-2-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135643574
2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135589085
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
2-[(2E)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137249079

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135883752) is 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1/NC(=O)[C@H](CC(=O)O)S1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is KYQDZXGCFSPFJL-IXGURIBZSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12(21-22-19-20-18(25)16(26-19)11-17(23)24)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,23,24)(H,20,22,25)/b21-12-/t16-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 373.48 g/mol, XLogP of 3.52, 5 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-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135883752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).