2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole

C15H12BrClN2S — CID 115354603

About 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole

2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole (PubChem CID 115354603) has the molecular formula C15H12BrClN2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
• PubChem CID: 115354603
• Molecular Formula: C15H12BrClN2S
• Molecular Weight: 367.70 g/mol
• Exact Mass: 365.96
• IUPAC Name: 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
• SMILES: ClCCCc1nnc(-c2ccc3cc(Br)ccc3c2)s1
• InChI: InChI=1S/C15H12BrClN2S/c16-13-6-5-10-8-12(4-3-11(10)9-13)15-19-18-14(20-15)2-1-7-17/h3-6,8-9H,1-2,7H2
• InChIKey: CLJANCLTEXMGCA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole?

The IUPAC name of 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole (CID 115354603) is 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole.

What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole?

The canonical SMILES for 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole is ClCCCc1nnc(-c2ccc3cc(Br)ccc3c2)s1.

What is the InChIKey of 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole?

The InChIKey is CLJANCLTEXMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2S/c16-13-6-5-10-8-12(4-3-11(10)9-13)15-19-18-14(20-15)2-1-7-17/h3-6,8-9H,1-2,7H2.

What are the key properties of 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole?

2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole has a molecular weight of 367.70 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 115354603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).