3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane

C32H31Br2Cl3N6O4S4 — CID 161078198

About 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane

3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane (PubChem CID 161078198) has the molecular formula C32H31Br2Cl3N6O4S4 and a molecular weight of 958.07 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane.

Molecular Properties

• Compound Name: 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane
• PubChem CID: 161078198
• Molecular Formula: C32H31Br2Cl3N6O4S4
• Molecular Weight: 958.07 g/mol
• Exact Mass: 953.87
• IUPAC Name: 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane
• SMILES: BrCCc1c[nH]c2ccccc12.C.C.O=S(=O)(Cl)c1c(Cl)nc2sccn12.O=S(=O)(c1c(Cl)nc2sccn12)n1cc(CCBr)c2ccccc21
• InChI: InChI=1S/C15H11BrClN3O2S2.C10H10BrN.C5H2Cl2N2O2S2.2CH4/c16-6-5-10-9-20(12-4-2-1-3-11(10)12)24(21,22)14-13(17)18-15-19(14)7-8-23-15;11-6-5-8-7-12-10-4-2-1-3-9(8)10;6-3-4(13(7,10)11)9-1-2-12-5(9)8-3;;/h1-4,7-9H,5-6H2;1-4,7,12H,5-6H2;1-2H;2*1H4
• InChIKey: UFOGNOWNXGGVPN-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.07
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane?

The IUPAC name of 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane (CID 161078198) is 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane.

What is the SMILES notation for 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane?

The canonical SMILES for 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane is BrCCc1c[nH]c2ccccc12.C.C.O=S(=O)(Cl)c1c(Cl)nc2sccn12.O=S(=O)(c1c(Cl)nc2sccn12)n1cc(CCBr)c2ccccc21.

What is the InChIKey of 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane?

The InChIKey is UFOGNOWNXGGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O2S2.C10H10BrN.C5H2Cl2N2O2S2.2CH4/c16-6-5-10-9-20(12-4-2-1-3-11(10)12)24(21,22)14-13(17)18-15-19(14)7-8-23-15;11-6-5-8-7-12-10-4-2-1-3-9(8)10;6-3-4(13(7,10)11)9-1-2-12-5(9)8-3;;/h1-4,7-9H,5-6H2;1-4,7,12H,5-6H2;1-2H;2*1H4.

What are the key properties of 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane?

3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane has a molecular weight of 958.07 g/mol, XLogP of 10.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromoethyl)-1H-indole;5-[3-(2-bromoethyl)indol-1-yl]sulfonyl-6-chloroimidazo[2,1-b][1,3]thiazole;6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride;methane is sourced from PubChem (CID 161078198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).