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

C14H14N3O4S- — CID 135927839

IUPAC2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/p-1/b16-8-/t11-/m0/s1
InChIKeyQIOOUWZCADDWBS-FSKGUYTJSA-M
MW320.35 g/mol
LogP0.15
Rot. Bonds5

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

2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135927839) has the molecular formula C14H14N3O4S- and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135927839
Molecular FormulaC14H14N3O4S-
Molecular Weight320.35 g/mol
Exact Mass320.07
IUPAC Name2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/p-1/b16-8-/t11-/m0/s1
InChIKeyQIOOUWZCADDWBS-FSKGUYTJSA-M
XLogP0.15
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.15
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,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135611303
(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135749691
(2E,5S)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135749663
2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 137206228
(2Z,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135896137
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135617322
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
(2Z,5S)-5-[(4-bromophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135920461
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
(2E)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135473220
(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136720544

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135927839) is 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is COc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is QIOOUWZCADDWBS-FSKGUYTJSA-M. The full InChI is InChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-13(20)11(22-14)7-12(18)19/h3-6,11H,7H2,1-2H3,(H,18,19)(H,15,17,20)/p-1/b16-8-/t11-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 320.35 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135927839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).