2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate

C16H18N3O4S- — CID 135611303

IUPAC2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCCCOc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C16H19N3O4S/c1-3-8-23-12-6-4-11(5-7-12)10(2)18-19-16-17-15(22)13(24-16)9-14(20)21/h4-7,13H,3,8-9H2,1-2H3,(H,20,21)(H,17,19,22)/p-1/b18-10-/t13-/m1/s1
InChIKeyKMVAFZSUNQYANV-CCOVPTLTSA-M
MW348.40 g/mol
LogP0.93
Rot. Bonds7

About 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate (PubChem CID 135611303) has the molecular formula C16H18N3O4S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
PubChem CID135611303
Molecular FormulaC16H18N3O4S-
Molecular Weight348.40 g/mol
Exact Mass348.10
IUPAC Name2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCCCOc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C16H19N3O4S/c1-3-8-23-12-6-4-11(5-7-12)10(2)18-19-16-17-15(22)13(24-16)9-14(20)21/h4-7,13H,3,8-9H2,1-2H3,(H,20,21)(H,17,19,22)/p-1/b18-10-/t13-/m1/s1
InChIKeyKMVAFZSUNQYANV-CCOVPTLTSA-M
XLogP0.93
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
CID 135957722
2-[(2Z,5R)-2-[(Z)-butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568896
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
(2Z,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136869245
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2Z,5R)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135568863
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate (CID 135611303) is 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate is CCCOc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is KMVAFZSUNQYANV-CCOVPTLTSA-M. The full InChI is InChI=1S/C16H19N3O4S/c1-3-8-23-12-6-4-11(5-7-12)10(2)18-19-16-17-15(22)13(24-16)9-14(20)21/h4-7,13H,3,8-9H2,1-2H3,(H,20,21)(H,17,19,22)/p-1/b18-10-/t13-/m1/s1.
What are the key properties of 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135611303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).