2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole

C45H27I3N6S3 — CID 139192590

IUPAC2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole
SMILESIc1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1
InChIInChI=1S/3C15H9IN2S/c3*16-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-15(18)17-14/h3*1-9H
InChIKeyMRVFWDJAIJHMMZ-UHFFFAOYSA-N
MW1128.67 g/mol
LogP14.46
Rot. Bonds3

About 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole

2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole (PubChem CID 139192590) has the molecular formula C45H27I3N6S3 and a molecular weight of 1128.67 g/mol. Its IUPAC name is 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole
PubChem CID139192590
Molecular FormulaC45H27I3N6S3
Molecular Weight1128.67 g/mol
Exact Mass1127.86
IUPAC Name2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole
SMILESIc1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1
InChIInChI=1S/3C15H9IN2S/c3*16-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-15(18)17-14/h3*1-9H
InChIKeyMRVFWDJAIJHMMZ-UHFFFAOYSA-N
XLogP14.46
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.67
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
CID 54770912
2-Phenyl-1-phenylsulfanylimidazo[2,1-b][1,3]benzothiazole
CID 164613901
6-(1,3-benzothiazol-2-yl)-2-{(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenyl-1,3-dihydro-2H-1,3-benzimidazol-2-yliden]-1-propenyl}-1-ethyl-3-phenyl-3H-1,3-benzimidazol-1-ium
CID 5759702
1-[3,4-Dimethyl-5-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)thieno[2,3-b]thiophen-2-yl]-[1,3]thiazolo[3,2-a]benzimidazole
CID 139236161
1,2-Diphenylimidazo[2,1-b][1,3]benzothiazole
CID 12926120
2-(4-Methylphenyl)-1-phenylimidazo[2,1-b][1,3]benzothiazole
CID 162419016
(2-Phenylimidazo[2,1-b][1,3]benzothiazol-1-yl) thiocyanate
CID 122229423
1-Methylsulfanyl-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 132489114
1-(1,3-Benzothiazol-2-yl)-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 134843310
1-(1,3-Benzothiazol-2-yl)-6-methyl-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 134843311
1-(4-Methylphenyl)sulfanyl-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 138970098
CID 139086672
CID 139086672

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole (CID 139192590) is 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole is Ic1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1.Ic1nc2sc3ccccc3n2c1-c1ccccc1.
What is the InChIKey of 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is MRVFWDJAIJHMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H9IN2S/c3*16-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-15(18)17-14/h3*1-9H.
What are the key properties of 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole?
2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 1128.67 g/mol, XLogP of 14.46, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-phenylimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 139192590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).