5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H15IN2O5 — CID 168538346

IUPAC5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3oc(-c4cccc(I)c4)nc3c2)C(=O)O1
InChIInChI=1S/C20H15IN2O5/c1-20(2)27-18(24)14(19(25)28-20)10-22-13-6-7-16-15(9-13)23-17(26-16)11-4-3-5-12(21)8-11/h3-10,22H,1-2H3
InChIKeyHKTOQPMWDBETPQ-UHFFFAOYSA-N
MW490.25 g/mol
LogP4.23
Rot. Bonds3

About 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538346) has the molecular formula C20H15IN2O5 and a molecular weight of 490.25 g/mol. Its IUPAC name is 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538346
Molecular FormulaC20H15IN2O5
Molecular Weight490.25 g/mol
Exact Mass490.00
IUPAC Name5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3oc(-c4cccc(I)c4)nc3c2)C(=O)O1
InChIInChI=1S/C20H15IN2O5/c1-20(2)27-18(24)14(19(25)28-20)10-22-13-6-7-16-15(9-13)23-17(26-16)11-4-3-5-12(21)8-11/h3-10,22H,1-2H3
InChIKeyHKTOQPMWDBETPQ-UHFFFAOYSA-N
XLogP4.23
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539410
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539503
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 168583468
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538346) is 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3oc(-c4cccc(I)c4)nc3c2)C(=O)O1.
What is the InChIKey of 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HKTOQPMWDBETPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN2O5/c1-20(2)27-18(24)14(19(25)28-20)10-22-13-6-7-16-15(9-13)23-17(26-16)11-4-3-5-12(21)8-11/h3-10,22H,1-2H3.
What are the key properties of 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 490.25 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).