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

C18H14N3O5S- — CID 135828455

IUPAC2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@H]1S/C(=N\N=C\c2ccccc2O)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H15N3O5S/c22-13-7-5-12(6-8-13)21-17(26)15(9-16(24)25)27-18(21)20-19-10-11-3-1-2-4-14(11)23/h1-8,10,15,22-23H,9H2,(H,24,25)/p-1/b19-10+,20-18-/t15-/m1/s1
InChIKeyZYQFBMNMGDEGFH-LBWDYHQASA-M
MW384.39 g/mol
LogP1.08
Rot. Bonds5

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

2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135828455) has the molecular formula C18H14N3O5S- and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135828455
Molecular FormulaC18H14N3O5S-
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])C[C@H]1S/C(=N\N=C\c2ccccc2O)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H15N3O5S/c22-13-7-5-12(6-8-13)21-17(26)15(9-16(24)25)27-18(21)20-19-10-11-3-1-2-4-14(11)23/h1-8,10,15,22-23H,9H2,(H,24,25)/p-1/b19-10+,20-18-/t15-/m1/s1
InChIKeyZYQFBMNMGDEGFH-LBWDYHQASA-M
XLogP1.08
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135607725
2-[3-(4-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 3394136
2-[(2E)-3-(4-hydroxyphenyl)-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135968340
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 2888126
2-[(2E)-3-(4-hydroxyphenyl)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 18804116
2-[3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 3390739
2-[(2E,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 5497391
2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 6978006
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 5348494

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135828455) is 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is O=C([O-])C[C@H]1S/C(=N\N=C\c2ccccc2O)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZYQFBMNMGDEGFH-LBWDYHQASA-M. The full InChI is InChI=1S/C18H15N3O5S/c22-13-7-5-12(6-8-13)21-17(26)15(9-16(24)25)27-18(21)20-19-10-11-3-1-2-4-14(11)23/h1-8,10,15,22-23H,9H2,(H,24,25)/p-1/b19-10+,20-18-/t15-/m1/s1.
What are the key properties of 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 384.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).