2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol

C21H19ClI2N2OS — CID 135985881

IUPAC2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol
SMILESCC(C)(C)c1nc(/N=C/c2cc(I)cc(I)c2O)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClI2N2OS/c1-21(2,3)19-17(8-12-4-6-14(22)7-5-12)28-20(26-19)25-11-13-9-15(23)10-16(24)18(13)27/h4-7,9-11,27H,8H2,1-3H3/b25-11+
InChIKeyQREIORCGHSUHBY-OPEKNORGSA-N
MW636.72 g/mol
LogP7.35
Rot. Bonds4

About 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol

2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol (PubChem CID 135985881) has the molecular formula C21H19ClI2N2OS and a molecular weight of 636.72 g/mol. Its IUPAC name is 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol
PubChem CID135985881
Molecular FormulaC21H19ClI2N2OS
Molecular Weight636.72 g/mol
Exact Mass635.90
IUPAC Name2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol
SMILESCC(C)(C)c1nc(/N=C/c2cc(I)cc(I)c2O)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClI2N2OS/c1-21(2,3)19-17(8-12-4-6-14(22)7-5-12)28-20(26-19)25-11-13-9-15(23)10-16(24)18(13)27/h4-7,9-11,27H,8H2,1-3H3/b25-11+
InChIKeyQREIORCGHSUHBY-OPEKNORGSA-N
XLogP7.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol (CID 135985881) is 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol is CC(C)(C)c1nc(/N=C/c2cc(I)cc(I)c2O)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol?
The InChIKey is QREIORCGHSUHBY-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19ClI2N2OS/c1-21(2,3)19-17(8-12-4-6-14(22)7-5-12)28-20(26-19)25-11-13-9-15(23)10-16(24)18(13)27/h4-7,9-11,27H,8H2,1-3H3/b25-11+.
What are the key properties of 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol?
2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol has a molecular weight of 636.72 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 135985881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).