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

C16H9IN2OS — CID 67405762

IUPAC5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
SMILESIc1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1
InChIInChI=1S/C16H9IN2OS/c17-12-5-6-15-13(7-12)19-16(21-15)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H
InChIKeyFSIRIKFOMQZAIB-UHFFFAOYSA-N
MW404.23 g/mol
LogP5.22
Rot. Bonds2

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

5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole (PubChem CID 67405762) has the molecular formula C16H9IN2OS and a molecular weight of 404.23 g/mol. Its IUPAC name is 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
PubChem CID67405762
Molecular FormulaC16H9IN2OS
Molecular Weight404.23 g/mol
Exact Mass403.95
IUPAC Name5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole
SMILESIc1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1
InChIInChI=1S/C16H9IN2OS/c17-12-5-6-15-13(7-12)19-16(21-15)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H
InChIKeyFSIRIKFOMQZAIB-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The IUPAC name of 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole (CID 67405762) is 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole is Ic1ccc2sc(-c3ccc(-c4cnco4)cc3)nc2c1.
What is the InChIKey of 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
The InChIKey is FSIRIKFOMQZAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2OS/c17-12-5-6-15-13(7-12)19-16(21-15)11-3-1-10(2-4-11)14-8-18-9-20-14/h1-9H.
What are the key properties of 5-[4-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole?
5-[4-(5-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-(5-iodo-1,3-benzothiazol-2-yl)phenyl]-1,3-oxazole is sourced from PubChem (CID 67405762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).