2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole

C16H11IN2S — CID 54587420

IUPAC2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn12
InChIInChI=1S/C16H11IN2S/c1-10-2-7-14-15(8-10)20-16-18-13(9-19(14)16)11-3-5-12(17)6-4-11/h2-9H,1H3
InChIKeyKGMBNTWCUDSPMH-UHFFFAOYSA-N
MW390.25 g/mol
LogP5.13
Rot. Bonds1

About 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole

2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole (PubChem CID 54587420) has the molecular formula C16H11IN2S and a molecular weight of 390.25 g/mol. Its IUPAC name is 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole
PubChem CID54587420
Molecular FormulaC16H11IN2S
Molecular Weight390.25 g/mol
Exact Mass389.97
IUPAC Name2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn12
InChIInChI=1S/C16H11IN2S/c1-10-2-7-14-15(8-10)20-16-18-13(9-19(14)16)11-3-5-12(17)6-4-11/h2-9H,1H3
InChIKeyKGMBNTWCUDSPMH-UHFFFAOYSA-N
XLogP5.13
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole (CID 54587420) is 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole is Cc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn12.
What is the InChIKey of 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole?
The InChIKey is KGMBNTWCUDSPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2S/c1-10-2-7-14-15(8-10)20-16-18-13(9-19(14)16)11-3-5-12(17)6-4-11/h2-9H,1H3.
What are the key properties of 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole?
2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole has a molecular weight of 390.25 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-6-methylimidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 54587420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).