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

C19H14N3O5S- — CID 135923470

IUPAC2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@@H]1S/C(=N\N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O
InChIInChI=1S/C19H15N3O5S/c23-16(24)10-15-17(25)21-19(28-15)22-20-11-12-6-8-14(9-7-12)27-18(26)13-4-2-1-3-5-13/h1-9,11,15H,10H2,(H,23,24)(H,21,22,25)/p-1/b20-11-/t15-/m0/s1
InChIKeyZVSWXLSZRQGRLK-PFHZTYADSA-M
MW396.40 g/mol
LogP0.97
Rot. Bonds6

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

2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135923470) has the molecular formula C19H14N3O5S- and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135923470
Molecular FormulaC19H14N3O5S-
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@@H]1S/C(=N\N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O
InChIInChI=1S/C19H15N3O5S/c23-16(24)10-15-17(25)21-19(28-15)22-20-11-12-6-8-14(9-7-12)27-18(26)13-4-2-1-3-5-13/h1-9,11,15H,10H2,(H,23,24)(H,21,22,25)/p-1/b20-11-/t15-/m0/s1
InChIKeyZVSWXLSZRQGRLK-PFHZTYADSA-M
XLogP0.97
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852235
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135748103
2-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866
2-[(2Z,5R)-2-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135874355
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135923470) is 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is O=C([O-])C[C@@H]1S/C(=N\N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZVSWXLSZRQGRLK-PFHZTYADSA-M. The full InChI is InChI=1S/C19H15N3O5S/c23-16(24)10-15-17(25)21-19(28-15)22-20-11-12-6-8-14(9-7-12)27-18(26)13-4-2-1-3-5-13/h1-9,11,15H,10H2,(H,23,24)(H,21,22,25)/p-1/b20-11-/t15-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 396.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135923470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).