(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one

C19H15IN4O2 — CID 155172274

IUPAC(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCN1C=NN(c2ccc(/C=C3/N=C(c4ccccc4I)OC3=O)cc2)C1
InChIInChI=1S/C19H15IN4O2/c1-23-11-21-24(12-23)14-8-6-13(7-9-14)10-17-19(25)26-18(22-17)15-4-2-3-5-16(15)20/h2-11H,12H2,1H3/b17-10+
InChIKeyCEJWGBVKQSREHD-LICLKQGHSA-N
MW458.26 g/mol
LogP3.29
Rot. Bonds3

About (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 155172274) has the molecular formula C19H15IN4O2 and a molecular weight of 458.26 g/mol. Its IUPAC name is (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID155172274
Molecular FormulaC19H15IN4O2
Molecular Weight458.26 g/mol
Exact Mass458.02
IUPAC Name(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCN1C=NN(c2ccc(/C=C3/N=C(c4ccccc4I)OC3=O)cc2)C1
InChIInChI=1S/C19H15IN4O2/c1-23-11-21-24(12-23)14-8-6-13(7-9-14)10-17-19(25)26-18(22-17)15-4-2-3-5-16(15)20/h2-11H,12H2,1H3/b17-10+
InChIKeyCEJWGBVKQSREHD-LICLKQGHSA-N
XLogP3.29
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-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

4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2826184
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 17491629
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2454378
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 16582082
2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3629478
(4Z)-2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399105

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one (CID 155172274) is (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one is CN1C=NN(c2ccc(/C=C3/N=C(c4ccccc4I)OC3=O)cc2)C1.
What is the InChIKey of (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is CEJWGBVKQSREHD-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15IN4O2/c1-23-11-21-24(12-23)14-8-6-13(7-9-14)10-17-19(25)26-18(22-17)15-4-2-3-5-16(15)20/h2-11H,12H2,1H3/b17-10+.
What are the key properties of (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 458.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 155172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).