2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole

C8H3BrClIN2S — CID 107940955

IUPAC2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole
SMILESClc1cc(Br)cc(-c2nnc(I)s2)c1
InChIInChI=1S/C8H3BrClIN2S/c9-5-1-4(2-6(10)3-5)7-12-13-8(11)14-7/h1-3H
InChIKeySOQDCMLBACALAX-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.23
Rot. Bonds1

About 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole

2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole (PubChem CID 107940955) has the molecular formula C8H3BrClIN2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole
PubChem CID107940955
Molecular FormulaC8H3BrClIN2S
Molecular Weight401.45 g/mol
Exact Mass399.79
IUPAC Name2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole
SMILESClc1cc(Br)cc(-c2nnc(I)s2)c1
InChIInChI=1S/C8H3BrClIN2S/c9-5-1-4(2-6(10)3-5)7-12-13-8(11)14-7/h1-3H
InChIKeySOQDCMLBACALAX-UHFFFAOYSA-N
XLogP4.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.23
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-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole (CID 107940955) is 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole is Clc1cc(Br)cc(-c2nnc(I)s2)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole?
The InChIKey is SOQDCMLBACALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClIN2S/c9-5-1-4(2-6(10)3-5)7-12-13-8(11)14-7/h1-3H.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole?
2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole has a molecular weight of 401.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 107940955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).