5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole

C10H8ClI2NS — CID 71022592

IUPAC5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(C(C)(I)I)nc12
InChIInChI=1S/C10H8ClI2NS/c1-5-6(11)3-4-7-8(5)14-9(15-7)10(2,12)13/h3-4H,1-2H3
InChIKeyCEMJYIIORISGLG-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.30
Rot. Bonds1

About 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole

5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole (PubChem CID 71022592) has the molecular formula C10H8ClI2NS and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole
PubChem CID71022592
Molecular FormulaC10H8ClI2NS
Molecular Weight463.51 g/mol
Exact Mass462.82
IUPAC Name5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(C(C)(I)I)nc12
InChIInChI=1S/C10H8ClI2NS/c1-5-6(11)3-4-7-8(5)14-9(15-7)10(2,12)13/h3-4H,1-2H3
InChIKeyCEMJYIIORISGLG-UHFFFAOYSA-N
XLogP5.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole (CID 71022592) is 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole is Cc1c(Cl)ccc2sc(C(C)(I)I)nc12.
What is the InChIKey of 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole?
The InChIKey is CEMJYIIORISGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClI2NS/c1-5-6(11)3-4-7-8(5)14-9(15-7)10(2,12)13/h3-4H,1-2H3.
What are the key properties of 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole?
5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole has a molecular weight of 463.51 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,1-diiodoethyl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 71022592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).