2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C12H9ClN3O3S- — CID 135852167

IUPAC2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@@H]1S/C(=N/N=C\c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-3-1-2-7(4-8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/p-1/b14-6-/t9-/m0/s1
InChIKeyZRTGMGCIYFPTCT-VYJZUSIPSA-M
MW310.74 g/mol
LogP0.40
Rot. Bonds4

About 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135852167) has the molecular formula C12H9ClN3O3S- and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135852167
Molecular FormulaC12H9ClN3O3S-
Molecular Weight310.74 g/mol
Exact Mass310.01
IUPAC Name2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@@H]1S/C(=N/N=C\c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C12H10ClN3O3S/c13-8-3-1-2-7(4-8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/p-1/b14-6-/t9-/m0/s1
InChIKeyZRTGMGCIYFPTCT-VYJZUSIPSA-M
XLogP0.40
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 142410381
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2E,5R)-4-oxo-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135976004
2-[(2E,5S)-2-[(Z)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851847
(2Z,5S)-5-benzyl-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135885577
(2Z)-5-benzyl-2-[(E)-(3-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909626
N-(3-chlorophenyl)-2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135777493
N-(3-chlorophenyl)-2-[2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135452196
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135852167) is 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is O=C([O-])C[C@@H]1S/C(=N/N=C\c2cccc(Cl)c2)NC1=O.
What is the InChIKey of 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZRTGMGCIYFPTCT-VYJZUSIPSA-M. The full InChI is InChI=1S/C12H10ClN3O3S/c13-8-3-1-2-7(4-8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9H,5H2,(H,17,18)(H,15,16,19)/p-1/b14-6-/t9-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 310.74 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-[(Z)-(3-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135852167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).