2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C26H25N3O4S — CID 177381511

IUPAC2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C26H25N3O4S/c1-15(2)18-12-11-16(3)20(24(18)32)14-27-28-26-29(25(33)22(34-26)13-23(30)31)21-10-6-8-17-7-4-5-9-19(17)21/h4-12,14-15,22,32H,13H2,1-3H3,(H,30,31)/b27-14+,28-26+
InChIKeyYFZQQBMUCPICOL-XRVWYUAESA-N
MW475.57 g/mol
LogP5.29
Rot. Bonds6

About 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 177381511) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID177381511
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C26H25N3O4S/c1-15(2)18-12-11-16(3)20(24(18)32)14-27-28-26-29(25(33)22(34-26)13-23(30)31)21-10-6-8-17-7-4-5-9-19(17)21/h4-12,14-15,22,32H,13H2,1-3H3,(H,30,31)/b27-14+,28-26+
InChIKeyYFZQQBMUCPICOL-XRVWYUAESA-N
XLogP5.29
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 177381511) is 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YFZQQBMUCPICOL-XRVWYUAESA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-15(2)18-12-11-16(3)20(24(18)32)14-27-28-26-29(25(33)22(34-26)13-23(30)31)21-10-6-8-17-7-4-5-9-19(17)21/h4-12,14-15,22,32H,13H2,1-3H3,(H,30,31)/b27-14+,28-26+.
What are the key properties of 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 475.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 177381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).