2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate

C15H16N3O4S- — CID 135748103

IUPAC2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)Oc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/p-1/b16-8-/t12-/m1/s1
InChIKeyTZCLAFHHBLUOCC-VJMCZWTHSA-M
MW334.38 g/mol
LogP0.54
Rot. Bonds6

About 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate

2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate (PubChem CID 135748103) has the molecular formula C15H16N3O4S- and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
PubChem CID135748103
Molecular FormulaC15H16N3O4S-
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)Oc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/p-1/b16-8-/t12-/m1/s1
InChIKeyTZCLAFHHBLUOCC-VJMCZWTHSA-M
XLogP0.54
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.54
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)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
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-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852235
2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135923470
2-[(2Z,5R)-2-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135874355
2-[2-[[4-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619844
2-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2E,5R)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-propan-2-ylacetamide
CID 135780057
(2E)-5-[(3-chlorophenyl)methyl]-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135447332

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate (CID 135748103) is 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate is CC(C)Oc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is TZCLAFHHBLUOCC-VJMCZWTHSA-M. The full InChI is InChI=1S/C15H17N3O4S/c1-9(2)22-11-5-3-10(4-6-11)8-16-18-15-17-14(21)12(23-15)7-13(19)20/h3-6,8-9,12H,7H2,1-2H3,(H,19,20)(H,17,18,21)/p-1/b16-8-/t12-/m1/s1.
What are the key properties of 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 334.38 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135748103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).