5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole

C16H9IN2OS — CID 25204185

IUPAC5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
SMILESIc1ccc2nc(-c3ccc(-c4cnco4)cc3)sc2c1
InChIInChI=1S/C16H9IN2OS/c17-12-5-6-13-15(7-12)21-16(19-13)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H
InChIKeyPGRGPEGLJGFEFU-UHFFFAOYSA-N
MW404.23 g/mol
LogP5.22
Rot. Bonds2

About 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole

5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole (PubChem CID 25204185) has the molecular formula C16H9IN2OS and a molecular weight of 404.23 g/mol. Its IUPAC name is 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
PubChem CID25204185
Molecular FormulaC16H9IN2OS
Molecular Weight404.23 g/mol
Exact Mass403.95
IUPAC Name5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
SMILESIc1ccc2nc(-c3ccc(-c4cnco4)cc3)sc2c1
InChIInChI=1S/C16H9IN2OS/c17-12-5-6-13-15(7-12)21-16(19-13)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H
InChIKeyPGRGPEGLJGFEFU-UHFFFAOYSA-N
XLogP5.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.23
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-(2-Fluorophenyl)oxazol-5-yl)benzo[d]thiazole
CID 44448086
4-oxazol-5-yl-N-[[4-(4-phenylthiazol-2-yl)tetrahydropyran-4-yl]methyl]benzamide
CID 127033252
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-4-(oxazol-5-yl)benzenesulfonamide
CID 45268840
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzoxazole iodide
CID 178296393
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3-oxazole
CID 102452120
2-Bromo-6-(4-(4-fluorophenyl)oxazol-5-yl)benzo[d]thiazole
CID 57527166
CID 88993733
CID 88993733
2-(1,3-Benzothiazol-2-yl)-5-(3-fluorophenyl)-1,3-oxazole
CID 141532824

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The IUPAC name of 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole (CID 25204185) is 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole is Ic1ccc2nc(-c3ccc(-c4cnco4)cc3)sc2c1.
What is the InChIKey of 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The InChIKey is PGRGPEGLJGFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2OS/c17-12-5-6-13-15(7-12)21-16(19-13)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H.
What are the key properties of 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole has a molecular weight of 404.23 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole is sourced from PubChem (CID 25204185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).