2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C23H26BN3O4S — CID 168574007

IUPAC2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC1(C)OB(c2ccc(OCc3ccccc3)cc2C=NN=C2NC(=O)CS2)OC1(C)C
InChIInChI=1S/C23H26BN3O4S/c1-22(2)23(3,4)31-24(30-22)19-11-10-18(29-14-16-8-6-5-7-9-16)12-17(19)13-25-27-21-26-20(28)15-32-21/h5-13H,14-15H2,1-4H3,(H,26,27,28)
InChIKeyLEJDOXZMMZWLKE-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.12
Rot. Bonds6

About 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574007) has the molecular formula C23H26BN3O4S and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574007
Molecular FormulaC23H26BN3O4S
Molecular Weight451.36 g/mol
Exact Mass451.17
IUPAC Name2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC1(C)OB(c2ccc(OCc3ccccc3)cc2C=NN=C2NC(=O)CS2)OC1(C)C
InChIInChI=1S/C23H26BN3O4S/c1-22(2)23(3,4)31-24(30-22)19-11-10-18(29-14-16-8-6-5-7-9-16)12-17(19)13-25-27-21-26-20(28)15-32-21/h5-13H,14-15H2,1-4H3,(H,26,27,28)
InChIKeyLEJDOXZMMZWLKE-UHFFFAOYSA-N
XLogP3.12
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575203
2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641769
(2Z)-2-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135528391
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
(2E)-2-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641776
(2Z)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135926222
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168574061
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575792
(2Z)-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135615495

Frequently Asked Questions

What is the IUPAC name of 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574007) is 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC1(C)OB(c2ccc(OCc3ccccc3)cc2C=NN=C2NC(=O)CS2)OC1(C)C.
What is the InChIKey of 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LEJDOXZMMZWLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O4S/c1-22(2)23(3,4)31-24(30-22)19-11-10-18(29-14-16-8-6-5-7-9-16)12-17(19)13-25-27-21-26-20(28)15-32-21/h5-13H,14-15H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 451.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).